---
_id: '33691'
abstract:
- lang: eng
text: Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate
gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness.
The films were differentiated in terms of porosity and roughness. The XPS N1s
core levels of the N2 gas in presence of the SiO2 samples showed variations in
width, binding energy and line shape. The width correlated with the surface charge
induced in the dielectric films upon X-ray irradiation. The observed different
binding energies observed for the N1s peak can only partly be associated with
intrinsic work function differences between the samples, opening the possibility
that the effect of physisorption at room temperature could be detected by a shift
in the measured binding energy. However, the signals also show an increasing asymmetry
with rising surface charge. This might be associated with the formation of vertical
electrical gradients within the dielectric porous thin films, which complicates
the assignment of binding energy positions to specific surface-related effects.
With the support of Monte Carlo and first principles density functional theory
calculations, the observed shifts were discussed in terms of the possible formation
of transitory dipoles upon N2 physisorption within the porous SiO2 films.
article_number: '154525'
article_type: original
author:
- first_name: Teresa
full_name: de los Arcos, Teresa
last_name: de los Arcos
- first_name: Christian
full_name: Weinberger, Christian
id: '11848'
last_name: Weinberger
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Varun
full_name: Raj Damerla, Varun
last_name: Raj Damerla
- first_name: Sabrina
full_name: Kollmann, Sabrina
last_name: Kollmann
- first_name: Pascal
full_name: Vieth, Pascal
last_name: Vieth
- first_name: Michael
full_name: Tiemann, Michael
id: '23547'
last_name: Tiemann
orcid: 0000-0003-1711-2722
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Guido
full_name: Grundmeier, Guido
id: '194'
last_name: Grundmeier
citation:
ama: de los Arcos T, Weinberger C, Zysk F, et al. Challenges in the interpretation
of gas core levels for the determination of gas-solid interactions within dielectric
porous films by ambient pressure XPS. Applied Surface Science. 2022;604.
doi:10.1016/j.apsusc.2022.154525
apa: de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S.,
Vieth, P., Tiemann, M., Kühne, T., & Grundmeier, G. (2022). Challenges in
the interpretation of gas core levels for the determination of gas-solid interactions
within dielectric porous films by ambient pressure XPS. Applied Surface Science,
604, Article 154525. https://doi.org/10.1016/j.apsusc.2022.154525
bibtex: '@article{de los Arcos_Weinberger_Zysk_Raj Damerla_Kollmann_Vieth_Tiemann_Kühne_Grundmeier_2022,
title={Challenges in the interpretation of gas core levels for the determination
of gas-solid interactions within dielectric porous films by ambient pressure XPS},
volume={604}, DOI={10.1016/j.apsusc.2022.154525},
number={154525}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={de
los Arcos, Teresa and Weinberger, Christian and Zysk, Frederik and Raj Damerla,
Varun and Kollmann, Sabrina and Vieth, Pascal and Tiemann, Michael and Kühne,
Thomas and Grundmeier, Guido}, year={2022} }'
chicago: Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla,
Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier.
“Challenges in the Interpretation of Gas Core Levels for the Determination of
Gas-Solid Interactions within Dielectric Porous Films by Ambient Pressure XPS.”
Applied Surface Science 604 (2022). https://doi.org/10.1016/j.apsusc.2022.154525.
ieee: 'T. de los Arcos et al., “Challenges in the interpretation of gas core
levels for the determination of gas-solid interactions within dielectric porous
films by ambient pressure XPS,” Applied Surface Science, vol. 604, Art.
no. 154525, 2022, doi: 10.1016/j.apsusc.2022.154525.'
mla: de los Arcos, Teresa, et al. “Challenges in the Interpretation of Gas Core
Levels for the Determination of Gas-Solid Interactions within Dielectric Porous
Films by Ambient Pressure XPS.” Applied Surface Science, vol. 604, 154525,
Elsevier BV, 2022, doi:10.1016/j.apsusc.2022.154525.
short: T. de los Arcos, C. Weinberger, F. Zysk, V. Raj Damerla, S. Kollmann, P.
Vieth, M. Tiemann, T. Kühne, G. Grundmeier, Applied Surface Science 604 (2022).
date_created: 2022-10-11T08:22:25Z
date_updated: 2023-03-03T11:32:04Z
department:
- _id: '613'
- _id: '35'
- _id: '2'
- _id: '307'
- _id: '302'
- _id: '304'
doi: 10.1016/j.apsusc.2022.154525
intvolume: ' 604'
keyword:
- Surfaces
- Coatings and Films
- Condensed Matter Physics
- Surfaces and Interfaces
- General Physics and Astronomy
- General Chemistry
language:
- iso: eng
publication: Applied Surface Science
publication_identifier:
issn:
- 0169-4332
publication_status: published
publisher: Elsevier BV
quality_controlled: '1'
status: public
title: Challenges in the interpretation of gas core levels for the determination of
gas-solid interactions within dielectric porous films by ambient pressure XPS
type: journal_article
user_id: '23547'
volume: 604
year: '2022'
...
---
_id: '33685'
abstract:
- lang: eng
text: In the spatial confinement of cylindrical mesopores with diameters of a few
nanometers, water molecules experience restrictions in hydrogen bonding. This
leads to a different behavior regarding the molecular orientational freedom (‘structure
of water') compared to the bulk liquid state. In addition to the pore size, the
behavior is also strongly affected by the strength of the pore wall-to-water interactions,
that is, the pore wall polarity. In this work, this is studied both experimentally
and theoretically. The surface polarity of mesoporous silica (SiO2) is modified
by functionalization with trimethylsilyl moieties, resulting in a change from
a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized
by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy
to investigate pore wall-to-water interactions leading to different structures
of water in the mesopore. Furthermore, the water's structure is studied theoretically
to gain deeper insight into the interfacial interactions. For this purpose, the
structure of water is analyzed by pairing densities, coordination, and angular
distributions with a novel adaptation of surface-specific sum-frequency generation
calculation for pore environments.
article_number: '2200245'
article_type: original
author:
- first_name: Christian
full_name: Weinberger, Christian
id: '11848'
last_name: Weinberger
- first_name: Frederik
full_name: Zysk, Frederik
id: '14757'
last_name: Zysk
- first_name: Marc
full_name: Hartmann, Marc
last_name: Hartmann
- first_name: Naveen
full_name: Kaliannan, Naveen
last_name: Kaliannan
- first_name: Waldemar
full_name: Keil, Waldemar
last_name: Keil
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Michael
full_name: Tiemann, Michael
id: '23547'
last_name: Tiemann
orcid: 0000-0003-1711-2722
citation:
ama: Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores
– Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20).
doi:10.1002/admi.202200245
apa: Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T.,
& Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence
of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20),
Article 2200245. https://doi.org/10.1002/admi.202200245
bibtex: '@article{Weinberger_Zysk_Hartmann_Kaliannan_Keil_Kühne_Tiemann_2022, title={The
Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity},
volume={9}, DOI={10.1002/admi.202200245},
number={202200245}, journal={Advanced Materials Interfaces}, publisher={Wiley},
author={Weinberger, Christian and Zysk, Frederik and Hartmann, Marc and Kaliannan,
Naveen and Keil, Waldemar and Kühne, Thomas and Tiemann, Michael}, year={2022}
}'
chicago: Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan,
Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica
Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces
9, no. 20 (2022). https://doi.org/10.1002/admi.202200245.
ieee: 'C. Weinberger et al., “The Structure of Water in Silica Mesopores
– Influence of the Pore Wall Polarity,” Advanced Materials Interfaces,
vol. 9, no. 20, Art. no. 2200245, 2022, doi: 10.1002/admi.202200245.'
mla: Weinberger, Christian, et al. “The Structure of Water in Silica Mesopores –
Influence of the Pore Wall Polarity.” Advanced Materials Interfaces, vol.
9, no. 20, 2200245, Wiley, 2022, doi:10.1002/admi.202200245.
short: C. Weinberger, F. Zysk, M. Hartmann, N. Kaliannan, W. Keil, T. Kühne, M.
Tiemann, Advanced Materials Interfaces 9 (2022).
date_created: 2022-10-11T08:17:57Z
date_updated: 2023-03-03T11:33:24Z
department:
- _id: '613'
- _id: '35'
- _id: '2'
- _id: '307'
- _id: '304'
doi: 10.1002/admi.202200245
intvolume: ' 9'
issue: '20'
keyword:
- Mechanical Engineering
- Mechanics of Materials
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://onlinelibrary.wiley.com/doi/epdf/10.1002/admi.202200245
oa: '1'
publication: Advanced Materials Interfaces
publication_identifier:
issn:
- 2196-7350
- 2196-7350
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity
type: journal_article
user_id: '23547'
volume: 9
year: '2022'
...
---
_id: '32404'
abstract:
- lang: eng
text: "The CP2K program package, which can be considered as the swiss army knife
of\r\natomistic simulations, is presented with a special emphasis on ab-initio\r\nmolecular
dynamics using the second-generation Car-Parrinello method. After\r\noutlining
current and near-term development efforts with regards to massively\r\nparallel
low-scaling post-Hartree-Fock and eigenvalue solvers, novel approaches\r\non how
we plan to take full advantage of future low-precision hardware\r\narchitectures
are introduced. Our focus here is on combining our submatrix\r\nmethod with the
approximate computing paradigm to address the immanent exascale\r\nera."
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
- first_name: Robert
full_name: Schade, Robert
id: '75963'
last_name: Schade
orcid: 0000-0002-6268-539
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
citation:
ama: Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741.
Published online 2022.
apa: Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road
to exascale. In arXiv:2205.14741.
bibtex: '@article{Kühne_Plessl_Schade_Schütt_2022, title={CP2K on the road to exascale},
journal={arXiv:2205.14741}, author={Kühne, Thomas and Plessl, Christian and Schade,
Robert and Schütt, Ole}, year={2022} }'
chicago: Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on
the Road to Exascale.” ArXiv:2205.14741, 2022.
ieee: T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,”
arXiv:2205.14741. 2022.
mla: Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741,
2022.
short: T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
date_created: 2022-07-22T08:14:08Z
date_updated: 2023-08-02T14:55:35Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
external_id:
arxiv:
- '2205.14741'
language:
- iso: eng
main_file_link:
- url: https://arxiv.org/abs/2205.14741
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: arXiv:2205.14741
status: public
title: CP2K on the road to exascale
type: preprint
user_id: '75963'
year: '2022'
...
---
_id: '22220'
abstract:
- lang: eng
text: Abstract Developing resource-abundant and sustainable metal-free bifunctional
oxygen electrocatalysts is essential for the practical application of zinc–air
batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active
lone pair electrons can be promising for oxygen electrocatalysts, which, however,
suffers from low catalytic activity and poor electrochemical stability. Herein,
guided by density functional theory (DFT) calculations, an efficient metal-free
electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic
carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c
can efficiently regulate the electron transfer from BP to graphitic carbon nitride
and significantly promote the OOH* adsorption on phosphorus atoms. Impressively,
the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV
at 10 mA cm−2, 90\% retention after 10 h operation) represents the state-of-the-art
among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits
a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing
the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are
assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak
power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The
acquired insights into interfacial covalent bonds pave the way for the rational
design of new and affordable metal-free catalysts.
author:
- first_name: Xia
full_name: Wang, Xia
last_name: Wang
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Christine Joy
full_name: Querebillo, Christine Joy
last_name: Querebillo
- first_name: Zhongquan
full_name: Liao, Zhongquan
last_name: Liao
- first_name: Dongqi
full_name: Li, Dongqi
last_name: Li
- first_name: Kui
full_name: Lin, Kui
last_name: Lin
- first_name: Martin
full_name: Hantusch, Martin
last_name: Hantusch
- first_name: Zdeněk
full_name: Sofer, Zdeněk
last_name: Sofer
- first_name: Baohua
full_name: Li, Baohua
last_name: Li
- first_name: Ehrenfried
full_name: Zschech, Ehrenfried
last_name: Zschech
- first_name: Inez M.
full_name: Weidinger, Inez M.
last_name: Weidinger
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Minghao
full_name: Yu, Minghao
last_name: Yu
- first_name: Xinliang
full_name: Feng, Xinliang
last_name: Feng
citation:
ama: Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent
Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen
Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
apa: Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D.,
Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne,
T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.
Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752
bibtex: '@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et
al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black
Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752},
number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam
Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi
and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech,
Ehrenfried and et al.}, year={2021}, pages={2008752} }'
chicago: 'Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan
Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds
Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.”
Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.'
ieee: 'X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials,
vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.'
mla: Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient
2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials,
vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.
short: X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K.
Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini,
M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.
date_created: 2021-05-21T12:38:41Z
date_updated: 2022-07-21T09:25:33Z
department:
- _id: '304'
doi: https://doi.org/10.1002/adma.202008752
intvolume: ' 33'
issue: '20'
keyword:
- 2D materials
- bifunctional oxygen electrocatalysts
- black phosphorus
- oxygen evolution reaction
- zinc–air batteries
language:
- iso: eng
page: '2008752'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Advanced Materials
status: public
title: Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus
for Electrocatalytic Oxygen Reactions
type: journal_article
user_id: '71051'
volume: 33
year: '2021'
...
---
_id: '29700'
abstract:
- lang: eng
text: We have carried out an extensive search for stable polymorphs of carbon nitride
with C3N5 stoichiometry using the minima hopping method. Contrary to the widely
held opinion that stacked{,} planar{,} graphite-like structures are energetically
the most stable carbon nitride polymorphs for various nitrogen contents{,} we
find that this does not apply for nitrogen-rich materials owing to the high abundance
of N–N bonds. In fact{,} our results disclose novel morphologies with moieties
not previously considered for C3N5. We demonstrate that nitrogen-rich compounds
crystallize in a large variety of different structures due to particular characteristics
of their energy landscapes. The newly found low-energy structures of C3N5 have
band gaps within good agreement with the values measured in experimental studies.
author:
- first_name: Alireza
full_name: Ghasemi, Alireza
id: '77282'
last_name: Ghasemi
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: 'Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of
nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432.
doi:10.1039/D0CP06185A'
apa: 'Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem.
Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A'
bibtex: '@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable
polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys.
Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi,
Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432}
}'
chicago: 'Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically
Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem.
Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.'
ieee: 'A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs
of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys.,
vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.'
mla: 'Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich
Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal
Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.'
short: A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.
date_created: 2022-01-31T11:00:05Z
date_updated: 2022-07-21T09:26:33Z
department:
- _id: '304'
doi: 10.1039/D0CP06185A
intvolume: ' 23'
language:
- iso: eng
page: 6422-6432
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: 'Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5
study'
type: journal_article
user_id: '71051'
volume: 23
year: '2021'
...
---
_id: '29699'
author:
- first_name: S. Alireza
full_name: Ghasemi, S. Alireza
last_name: Ghasemi
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Ghasemi SA, Kühne TD. Artificial neural networks for the kinetic energy functional
of non-interacting fermions. The Journal of Chemical Physics. 2021;154(7):074107.
doi:10.1063/5.0037319
apa: Ghasemi, S. A., & Kühne, T. D. (2021). Artificial neural networks for the
kinetic energy functional of non-interacting fermions. The Journal of Chemical
Physics, 154(7), 074107. https://doi.org/10.1063/5.0037319
bibtex: '@article{Ghasemi_Kühne_2021, title={Artificial neural networks for the
kinetic energy functional of non-interacting fermions}, volume={154}, DOI={10.1063/5.0037319}, number={7}, journal={The
Journal of Chemical Physics}, author={Ghasemi, S. Alireza and Kühne, Thomas D.},
year={2021}, pages={074107} }'
chicago: 'Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks
for the Kinetic Energy Functional of Non-Interacting Fermions.” The Journal
of Chemical Physics 154, no. 7 (2021): 074107. https://doi.org/10.1063/5.0037319.'
ieee: 'S. A. Ghasemi and T. D. Kühne, “Artificial neural networks for the kinetic
energy functional of non-interacting fermions,” The Journal of Chemical Physics,
vol. 154, no. 7, p. 074107, 2021, doi: 10.1063/5.0037319.'
mla: Ghasemi, S. Alireza, and Thomas D. Kühne. “Artificial Neural Networks for the
Kinetic Energy Functional of Non-Interacting Fermions.” The Journal of Chemical
Physics, vol. 154, no. 7, 2021, p. 074107, doi:10.1063/5.0037319.
short: S.A. Ghasemi, T.D. Kühne, The Journal of Chemical Physics 154 (2021) 074107.
date_created: 2022-01-31T10:59:01Z
date_updated: 2022-01-31T10:59:48Z
department:
- _id: '304'
doi: 10.1063/5.0037319
intvolume: ' 154'
issue: '7'
language:
- iso: eng
page: '074107'
project:
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Chemical Physics
status: public
title: Artificial neural networks for the kinetic energy functional of non-interacting
fermions
type: journal_article
user_id: '71692'
volume: 154
year: '2021'
...
---
_id: '29936'
author:
- first_name: Arjun
full_name: Ramaswami, Arjun
id: '49171'
last_name: Ramaswami
orcid: https://orcid.org/0000-0002-0909-1178
- first_name: Tobias
full_name: Kenter, Tobias
id: '3145'
last_name: Kenter
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Christian
full_name: Plessl, Christian
id: '16153'
last_name: Plessl
orcid: 0000-0001-5728-9982
citation:
ama: 'Ramaswami A, Kenter T, Kühne T, Plessl C. Evaluating the Design Space for
Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In:
Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Springer International Publishing; 2021. doi:10.1007/978-3-030-79025-7_21'
apa: Ramaswami, A., Kenter, T., Kühne, T., & Plessl, C. (2021). Evaluating the
Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications.
Springer International Publishing. https://doi.org/10.1007/978-3-030-79025-7_21
bibtex: '@inbook{Ramaswami_Kenter_Kühne_Plessl_2021, place={Cham}, title={Evaluating
the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing}, DOI={10.1007/978-3-030-79025-7_21},
booktitle={Applied Reconfigurable Computing. Architectures, Tools, and Applications},
publisher={Springer International Publishing}, author={Ramaswami, Arjun and Kenter,
Tobias and Kühne, Thomas and Plessl, Christian}, year={2021} }'
chicago: 'Ramaswami, Arjun, Tobias Kenter, Thomas Kühne, and Christian Plessl. “Evaluating
the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance
Computing.” In Applied Reconfigurable Computing. Architectures, Tools, and
Applications. Cham: Springer International Publishing, 2021. https://doi.org/10.1007/978-3-030-79025-7_21.'
ieee: 'A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design
Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,”
in Applied Reconfigurable Computing. Architectures, Tools, and Applications,
Cham: Springer International Publishing, 2021.'
mla: Ramaswami, Arjun, et al. “Evaluating the Design Space for Offloading 3D FFT
Calculations to an FPGA for High-Performance Computing.” Applied Reconfigurable
Computing. Architectures, Tools, and Applications, Springer International
Publishing, 2021, doi:10.1007/978-3-030-79025-7_21.
short: 'A. Ramaswami, T. Kenter, T. Kühne, C. Plessl, in: Applied Reconfigurable
Computing. Architectures, Tools, and Applications, Springer International Publishing,
Cham, 2021.'
conference:
name: Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and
Applications
date_created: 2022-02-21T14:22:01Z
date_updated: 2023-09-26T11:40:45Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1007/978-3-030-79025-7_21
language:
- iso: eng
place: Cham
publication: Applied Reconfigurable Computing. Architectures, Tools, and Applications
publication_identifier:
isbn:
- '9783030790240'
- '9783030790257'
issn:
- 0302-9743
- 1611-3349
publication_status: published
publisher: Springer International Publishing
quality_controlled: '1'
status: public
title: Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for
High-Performance Computing
type: book_chapter
user_id: '15278'
year: '2021'
...
---
_id: '19679'
abstract:
- lang: eng
text: In the present work, we provide an electronic structure based method
for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG)
spectra. The predictive power of this scheme is demonstrated at the air-water
interface. While the instantaneous fluctuations in dipole moment are obtained
using the maximally localized Wannier functions, the fluctuations in polarizability
are approximated to be proportional to the second moment of Wannier functions.
The spectrum henceforth obtained captures the signatures of hydrogen bond stretching,
bending, as well as low-frequency librational modes.
article_number: '3939'
author:
- first_name: Deepak
full_name: Ojha, Deepak
last_name: Ojha
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency
Generation Spectrum at the Air-Water Interface. Molecules. 2020;25. doi:10.3390/molecules25173939
apa: Ojha, D., & Kühne, T. D. (2020). “On-The-Fly” Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules,
25. https://doi.org/10.3390/molecules25173939
bibtex: '@article{Ojha_Kühne_2020, title={“On-The-Fly” Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface}, volume={25}, DOI={10.3390/molecules25173939},
number={3939}, journal={Molecules}, author={Ojha, Deepak and Kühne, Thomas D.},
year={2020} }'
chicago: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules
25 (2020). https://doi.org/10.3390/molecules25173939.
ieee: D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency
Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.
mla: Ojha, Deepak, and Thomas D. Kühne. “‘On-The-Fly’ Calculation of the Vibrational
Sum-Frequency Generation Spectrum at the Air-Water Interface.” Molecules,
vol. 25, 3939, 2020, doi:10.3390/molecules25173939.
short: D. Ojha, T.D. Kühne, Molecules 25 (2020).
date_created: 2020-09-25T08:34:34Z
date_updated: 2022-01-06T06:54:09Z
department:
- _id: '304'
doi: 10.3390/molecules25173939
intvolume: ' 25'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecules
publication_identifier:
issn:
- 1420-3049
publication_status: published
status: public
title: “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum
at the Air-Water Interface
type: journal_article
user_id: '71692'
volume: 25
year: '2020'
...
---
_id: '19680'
abstract:
- lang: eng
text: This is the second part of a project on the foundations of first-principle
calculations of the electron transport in crystals at finite temperatures, aiming
at a predictive first-principles platform that combines ab-initio molecular dynamics
(AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered
crystalline phases. The latter are encoded in an ergodic dynamical system (Ω,G,dP),
where Ω is the configuration space of the atomic degrees of freedom, G is the
space group acting on Ω and dP is the ergodic Gibbs measure relative to the G-action.
We first demonstrate how to pass from the continuum Kohn–Sham theory to a discrete
atomic-orbitals based formalism without breaking the covariance of the physical
observables w.r.t. (Ω,G,dP). Then we show how to implement the Kubo-formula, investigate
its self-averaging property and derive an optimal finite-volume approximation
for it. We also describe a numerical innovation that made possible AIMD simulations
with longer orbits and elaborate on the details of our simulations. Lastly, we
present numerical results on the transport coefficients of crystal silicon at
different temperatures.
author:
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Emil
full_name: Prodan, Emil
last_name: Prodan
citation:
ama: 'Kühne T, Heske JJ, Prodan E. Disordered crystals from first principles II:
Transport coefficients. Annals of Physics. 2020;421:168290. doi:https://doi.org/10.1016/j.aop.2020.168290'
apa: 'Kühne, T., Heske, J. J., & Prodan, E. (2020). Disordered crystals from
first principles II: Transport coefficients. Annals of Physics, 421,
168290. https://doi.org/10.1016/j.aop.2020.168290'
bibtex: '@article{Kühne_Heske_Prodan_2020, title={Disordered crystals from first
principles II: Transport coefficients}, volume={421}, DOI={https://doi.org/10.1016/j.aop.2020.168290},
journal={Annals of Physics}, author={Kühne, Thomas and Heske, Julian Joachim and
Prodan, Emil}, year={2020}, pages={168290} }'
chicago: 'Kühne, Thomas, Julian Joachim Heske, and Emil Prodan. “Disordered Crystals
from First Principles II: Transport Coefficients.” Annals of Physics 421
(2020): 168290. https://doi.org/10.1016/j.aop.2020.168290.'
ieee: 'T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles
II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.'
mla: 'Kühne, Thomas, et al. “Disordered Crystals from First Principles II: Transport
Coefficients.” Annals of Physics, vol. 421, 2020, p. 168290, doi:https://doi.org/10.1016/j.aop.2020.168290.'
short: T. Kühne, J.J. Heske, E. Prodan, Annals of Physics 421 (2020) 168290.
date_created: 2020-09-25T08:38:00Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.aop.2020.168290
intvolume: ' 421'
language:
- iso: eng
page: '168290'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Annals of Physics
publication_identifier:
issn:
- 0003-4916
status: public
title: 'Disordered crystals from first principles II: Transport coefficients'
type: journal_article
user_id: '71692'
volume: 421
year: '2020'
...
---
_id: '19681'
author:
- first_name: M. Alaraby
full_name: Salem, M. Alaraby
last_name: Salem
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
citation:
ama: Salem MA, Kühne TD. Insight from energy decomposition analysis on a hydrogen-bond-mediated
mechanism for on-water catalysis. Molecular Physics. 2020:1-6. doi:10.1080/00268976.2020.1797920
apa: Salem, M. A., & Kühne, T. D. (2020). Insight from energy decomposition
analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular
Physics, 1–6. https://doi.org/10.1080/00268976.2020.1797920
bibtex: '@article{Salem_Kühne_2020, title={Insight from energy decomposition analysis
on a hydrogen-bond-mediated mechanism for on-water catalysis}, DOI={10.1080/00268976.2020.1797920},
journal={Molecular Physics}, author={Salem, M. Alaraby and Kühne, Thomas D.},
year={2020}, pages={1–6} }'
chicago: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition
Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular
Physics, 2020, 1–6. https://doi.org/10.1080/00268976.2020.1797920.
ieee: M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on
a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics,
pp. 1–6, 2020.
mla: Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition
Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.” Molecular
Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.
short: M.A. Salem, T.D. Kühne, Molecular Physics (2020) 1–6.
date_created: 2020-09-25T08:40:24Z
date_updated: 2022-01-06T06:54:10Z
department:
- _id: '304'
doi: 10.1080/00268976.2020.1797920
language:
- iso: eng
page: 1-6
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Molecular Physics
publication_identifier:
issn:
- 0026-8976
- 1362-3028
publication_status: published
status: public
title: Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism
for on-water catalysis
type: journal_article
user_id: '71692'
year: '2020'
...
---
_id: '21239'
abstract:
- lang: eng
text: The electrochemical nitrogen reduction reaction (NRR) to ammonia (NH3) is
a promising alternative route for an NH3 synthesis at ambient conditions to the
conventional high temperature and pressure Haber--Bosch process without the need
for hydrogen gas. Single metal ions or atoms are attractive candidates for the
catalytic activation of non-reactive nitrogen (N2), and for future targeted improvement
of NRR catalysts, it is of utmost importance to get detailed insights into structure-performance
relationships and mechanisms of N2 activation in such structures. Here, we report
density functional theory studies on the NRR catalyzed by single Au and Fe atoms
supported in graphitic C2N materials. Our results show that the metal atoms present
in the structure of C2N are the reactive sites, which catalyze the aforesaid reaction
by strong adsorption and activation of N2. We further demonstrate that a lower
onset electrode potential is required for Fe--C2N than for Au--C2N. Thus, Fe--C2N
is theoretically predicted to be a potentially better NRR catalyst at ambient
conditions than Au--C2N owing to the larger adsorption energy of N2 molecules.
Furthermore, we have experimentally shown that single sites of Au and Fe supported
on nitrogen-doped porous carbon are indeed active NRR catalysts. However, in contrast
to our theoretical results, the Au-based catalyst performed slightly better with
a Faradaic efficiency (FE) of 10.1{\%} than the Fe-based catalyst with an FE of
8.4{\%} at −0.2 V vs. RHE. The DFT calculations suggest that this difference is
due to the competitive hydrogen evolution reaction and higher desorption energy
of ammonia.
author:
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Markus
full_name: Antonietti, Markus
last_name: Antonietti
- first_name: Qing
full_name: Qin, Qing
last_name: Qin
- first_name: Martin
full_name: Oschatz, Martin
last_name: Oschatz
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Sahoo SK, Heske JJ, Antonietti M, Qin Q, Oschatz M, Kühne T. Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon. ACS Applied Energy Materials. 2020;3(10):10061-10069. doi:10.1021/acsaem.0c01740
apa: Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., & Kühne,
T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10),
10061–10069. https://doi.org/10.1021/acsaem.0c01740
bibtex: '@article{Sahoo_Heske_Antonietti_Qin_Oschatz_Kühne_2020, title={Electrochemical
N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous
Carbon}, volume={3}, DOI={10.1021/acsaem.0c01740},
number={10}, journal={ACS Applied Energy Materials}, publisher={American Chemical
Society}, author={Sahoo, Sudhir K. and Heske, Julian Joachim and Antonietti, Markus
and Qin, Qing and Oschatz, Martin and Kühne, Thomas}, year={2020}, pages={10061–10069}
}'
chicago: 'Sahoo, Sudhir K., Julian Joachim Heske, Markus Antonietti, Qing Qin, Martin
Oschatz, and Thomas Kühne. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials 3, no. 10 (2020): 10061–69. https://doi.org/10.1021/acsaem.0c01740.'
ieee: S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne,
“Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on
Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no.
10, pp. 10061–10069, 2020.
mla: Sahoo, Sudhir K., et al. “Electrochemical N2 Reduction to Ammonia Using Single
Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon.” ACS Applied Energy
Materials, vol. 3, no. 10, American Chemical Society, 2020, pp. 10061–69,
doi:10.1021/acsaem.0c01740.
short: S.K. Sahoo, J.J. Heske, M. Antonietti, Q. Qin, M. Oschatz, T. Kühne, ACS
Applied Energy Materials 3 (2020) 10061–10069.
date_created: 2021-02-16T10:49:02Z
date_updated: 2022-01-06T06:54:50Z
department:
- _id: '304'
doi: 10.1021/acsaem.0c01740
intvolume: ' 3'
issue: '10'
language:
- iso: eng
page: 10061-10069
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ACS Applied Energy Materials
publisher: American Chemical Society
status: public
title: Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported
on Nitrogen-Doped Porous Carbon
type: journal_article
user_id: '71692'
volume: 3
year: '2020'
...
---
_id: '17375'
author:
- first_name: Jiaqi
full_name: Zhou, Jiaqi
last_name: Zhou
- first_name: Mohammad
full_name: Khazaei, Mohammad
last_name: Khazaei
- first_name: Ahmad
full_name: Ranjbar, Ahmad
last_name: Ranjbar
- first_name: Vei
full_name: Wang, Vei
last_name: Wang
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Kaoru
full_name: Ohno, Kaoru
last_name: Ohno
- first_name: Yoshiyuki
full_name: Kawazoe, Yoshiyuki
last_name: Kawazoe
- first_name: Yunye
full_name: Liang, Yunye
last_name: Liang
citation:
ama: 'Zhou J, Khazaei M, Ranjbar A, et al. Modulation of nearly free electron states
in hydroxyl-functionalized MXenes: a first-principles study. J Mater Chem C.
2020;8:5211-5221. doi:10.1039/C9TC06837F'
apa: 'Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K., … Liang,
Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized
MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221.
https://doi.org/10.1039/C9TC06837F'
bibtex: '@article{Zhou_Khazaei_Ranjbar_Wang_Kühne_Ohno_Kawazoe_Liang_2020, title={Modulation
of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles
study}, volume={8}, DOI={10.1039/C9TC06837F},
journal={J. Mater. Chem. C}, publisher={The Royal Society of Chemistry}, author={Zhou,
Jiaqi and Khazaei, Mohammad and Ranjbar, Ahmad and Wang, Vei and Kühne, Thomas
D. and Ohno, Kaoru and Kawazoe, Yoshiyuki and Liang, Yunye}, year={2020}, pages={5211–5221}
}'
chicago: 'Zhou, Jiaqi, Mohammad Khazaei, Ahmad Ranjbar, Vei Wang, Thomas D. Kühne,
Kaoru Ohno, Yoshiyuki Kawazoe, and Yunye Liang. “Modulation of Nearly Free Electron
States in Hydroxyl-Functionalized MXenes: A First-Principles Study.” J. Mater.
Chem. C 8 (2020): 5211–21. https://doi.org/10.1039/C9TC06837F.'
ieee: 'J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized
MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221,
2020.'
mla: 'Zhou, Jiaqi, et al. “Modulation of Nearly Free Electron States in Hydroxyl-Functionalized
MXenes: A First-Principles Study.” J. Mater. Chem. C, vol. 8, The Royal
Society of Chemistry, 2020, pp. 5211–21, doi:10.1039/C9TC06837F.'
short: J. Zhou, M. Khazaei, A. Ranjbar, V. Wang, T.D. Kühne, K. Ohno, Y. Kawazoe,
Y. Liang, J. Mater. Chem. C 8 (2020) 5211–5221.
date_created: 2020-07-14T09:12:35Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1039/C9TC06837F
intvolume: ' 8'
language:
- iso: eng
page: 5211-5221
publication: J. Mater. Chem. C
publisher: The Royal Society of Chemistry
status: public
title: 'Modulation of nearly free electron states in hydroxyl-functionalized MXenes:
a first-principles study'
type: journal_article
user_id: '71692'
volume: 8
year: '2020'
...
---
_id: '17379'
author:
- first_name: 'Sudhir '
full_name: 'Kumar Sahoo, Sudhir '
last_name: Kumar Sahoo
- first_name: Julian Joachim
full_name: Heske, Julian Joachim
id: '53238'
last_name: Heske
- first_name: Sam
full_name: Azadi, Sam
last_name: Azadi
- first_name: 'Zhenzhe '
full_name: 'Zhang, Zhenzhe '
last_name: Zhang
- first_name: ' Nadezda '
full_name: 'V Tarakina, Nadezda '
last_name: V Tarakina
- first_name: 'Martin '
full_name: 'Oschatz, Martin '
last_name: Oschatz
- first_name: 'Rustam '
full_name: 'Z. Khaliullin, Rustam '
last_name: Z. Khaliullin
- first_name: ' Markus '
full_name: 'Antonietti, Markus '
last_name: Antonietti
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Kumar Sahoo S, Heske JJ, Azadi S, et al. On the Possibility of Helium Adsorption
in Nitrogen Doped Graphitic Materials. Scientific Reports. 2020;10(1).
doi:10.1038/s41598-020-62638-z
apa: Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V Tarakina, Nadezda
, Oschatz, M., … Kühne, T. (2020). On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1). https://doi.org/10.1038/s41598-020-62638-z
bibtex: '@article{Kumar Sahoo_Heske_Azadi_Zhang_V Tarakina_Oschatz_Z. Khaliullin_Antonietti_Kühne_2020,
title={On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials},
volume={10}, DOI={10.1038/s41598-020-62638-z},
number={1}, journal={Scientific Reports}, author={Kumar Sahoo, Sudhir and Heske,
Julian Joachim and Azadi, Sam and Zhang, Zhenzhe and V Tarakina, Nadezda and
Oschatz, Martin and Z. Khaliullin, Rustam and Antonietti, Markus and Kühne,
Thomas}, year={2020} }'
chicago: Kumar Sahoo, Sudhir , Julian Joachim Heske, Sam Azadi, Zhenzhe Zhang, Nadezda V
Tarakina, Martin Oschatz, Rustam Z. Khaliullin, Markus Antonietti, and Thomas
Kühne. “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials.”
Scientific Reports 10, no. 1 (2020). https://doi.org/10.1038/s41598-020-62638-z.
ieee: S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in
Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1,
2020.
mla: Kumar Sahoo, Sudhir, et al. “On the Possibility of Helium Adsorption in Nitrogen
Doped Graphitic Materials.” Scientific Reports, vol. 10, no. 1, 2020, doi:10.1038/s41598-020-62638-z.
short: S. Kumar Sahoo, J.J. Heske, S. Azadi, Z. Zhang, Nadezda V Tarakina, M.
Oschatz, R. Z. Khaliullin, Markus Antonietti, T. Kühne, Scientific Reports 10
(2020).
date_created: 2020-07-14T09:31:03Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1038/s41598-020-62638-z
intvolume: ' 10'
issue: '1'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Scientific Reports
publication_status: published
status: public
title: On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials
type: journal_article
user_id: '71692'
volume: 10
year: '2020'
...
---
_id: '17381'
author:
- first_name: Hossam
full_name: Elgabarty, Hossam
last_name: Elgabarty
- first_name: Tobias
full_name: Kampfrath, Tobias
last_name: Kampfrath
- first_name: Douwe Jan
full_name: Bonthuis, Douwe Jan
last_name: Bonthuis
- first_name: Vasileios
full_name: Balos, Vasileios
last_name: Balos
- first_name: Naveen Kumar
full_name: Kaliannan, Naveen Kumar
last_name: Kaliannan
- first_name: Philip
full_name: Loche, Philip
last_name: Loche
- first_name: Roland R.
full_name: Netz, Roland R.
last_name: Netz
- first_name: Martin
full_name: Wolf, Martin
last_name: Wolf
- first_name: Thomas D.
full_name: K{\, Thomas D.
last_name: K{\
- first_name: Mohsen
full_name: Sajadi, Mohsen
last_name: Sajadi
citation:
ama: Elgabarty H, Kampfrath T, Bonthuis DJ, et al. Energy transfer within the hydrogen
bonding network of water following resonant terahertz excitation. Science Advances.
2020;6(17). doi:10.1126/sciadv.aay7074
apa: Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K.,
Loche, P., … Sajadi, M. (2020). Energy transfer within the hydrogen bonding network
of water following resonant terahertz excitation. Science Advances, 6(17).
https://doi.org/10.1126/sciadv.aay7074
bibtex: '@article{Elgabarty_Kampfrath_Bonthuis_Balos_Kaliannan_Loche_Netz_Wolf_K{\_Sajadi_2020,
title={Energy transfer within the hydrogen bonding network of water following
resonant terahertz excitation}, volume={6}, DOI={10.1126/sciadv.aay7074},
number={17}, journal={Science Advances}, publisher={American Association for the
Advancement of Science}, author={Elgabarty, Hossam and Kampfrath, Tobias and Bonthuis,
Douwe Jan and Balos, Vasileios and Kaliannan, Naveen Kumar and Loche, Philip and
Netz, Roland R. and Wolf, Martin and K{\, Thomas D. and Sajadi, Mohsen}, year={2020}
}'
chicago: Elgabarty, Hossam, Tobias Kampfrath, Douwe Jan Bonthuis, Vasileios Balos,
Naveen Kumar Kaliannan, Philip Loche, Roland R. Netz, Martin Wolf, Thomas D. K{\,
and Mohsen Sajadi. “Energy Transfer within the Hydrogen Bonding Network of Water
Following Resonant Terahertz Excitation.” Science Advances 6, no. 17 (2020).
https://doi.org/10.1126/sciadv.aay7074.
ieee: H. Elgabarty et al., “Energy transfer within the hydrogen bonding network
of water following resonant terahertz excitation,” Science Advances, vol.
6, no. 17, 2020.
mla: Elgabarty, Hossam, et al. “Energy Transfer within the Hydrogen Bonding Network
of Water Following Resonant Terahertz Excitation.” Science Advances, vol.
6, no. 17, American Association for the Advancement of Science, 2020, doi:10.1126/sciadv.aay7074.
short: H. Elgabarty, T. Kampfrath, D.J. Bonthuis, V. Balos, N.K. Kaliannan, P. Loche,
R.R. Netz, M. Wolf, T.D. K{\, M. Sajadi, Science Advances 6 (2020).
date_created: 2020-07-14T09:32:33Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1126/sciadv.aay7074
intvolume: ' 6'
issue: '17'
language:
- iso: eng
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Science Advances
publisher: American Association for the Advancement of Science
status: public
title: Energy transfer within the hydrogen bonding network of water following resonant
terahertz excitation
type: journal_article
user_id: '71692'
volume: 6
year: '2020'
...
---
_id: '17386'
author:
- first_name: Thomas D.
full_name: Kühne, Thomas D.
last_name: Kühne
- first_name: Marcella
full_name: Iannuzzi, Marcella
last_name: Iannuzzi
- first_name: Mauro
full_name: Del Ben, Mauro
last_name: Del Ben
- first_name: Vladimir V.
full_name: Rybkin, Vladimir V.
last_name: Rybkin
- first_name: Patrick
full_name: Seewald, Patrick
last_name: Seewald
- first_name: Frederick
full_name: Stein, Frederick
last_name: Stein
- first_name: Teodoro
full_name: Laino, Teodoro
last_name: Laino
- first_name: Rustam Z.
full_name: Khaliullin, Rustam Z.
last_name: Khaliullin
- first_name: Ole
full_name: Schütt, Ole
last_name: Schütt
- first_name: Florian
full_name: Schiffmann, Florian
last_name: Schiffmann
- first_name: et
full_name: al., et
last_name: al.
citation:
ama: 'Kühne TD, Iannuzzi M, Del Ben M, et al. CP2K: An electronic structure and
molecular dynamics software package - Quickstep: Efficient and accurate electronic
structure calculations. The Journal of Chemical Physics. 2020;152(19):194103.
doi:10.1063/5.0007045'
apa: 'Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein,
F., … al., et. (2020). CP2K: An electronic structure and molecular dynamics software
package - Quickstep: Efficient and accurate electronic structure calculations.
The Journal of Chemical Physics, 152(19), 194103. https://doi.org/10.1063/5.0007045'
bibtex: '@article{Kühne_Iannuzzi_Del Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et
al._2020, title={CP2K: An electronic structure and molecular dynamics software
package - Quickstep: Efficient and accurate electronic structure calculations},
volume={152}, DOI={10.1063/5.0007045},
number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
author={Kühne, Thomas D. and Iannuzzi, Marcella and Del Ben, Mauro and Rybkin,
Vladimir V. and Seewald, Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin,
Rustam Z. and Schütt, Ole and Schiffmann, Florian and et al.}, year={2020}, pages={194103}
}'
chicago: 'Kühne, Thomas D., Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin,
Patrick Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure
and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic
Structure Calculations.” The Journal of Chemical Physics 152, no. 19 (2020):
194103. https://doi.org/10.1063/5.0007045.'
ieee: 'T. D. Kühne et al., “CP2K: An electronic structure and molecular dynamics
software package - Quickstep: Efficient and accurate electronic structure calculations,”
The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.'
mla: 'Kühne, Thomas D., et al. “CP2K: An Electronic Structure and Molecular Dynamics
Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”
The Journal of Chemical Physics, vol. 152, no. 19, AIP Publishing, 2020,
p. 194103, doi:10.1063/5.0007045.'
short: T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T.
Laino, R.Z. Khaliullin, O. Schütt, F. Schiffmann, et al., The Journal of Chemical
Physics 152 (2020) 194103.
date_created: 2020-07-14T09:41:47Z
date_updated: 2022-01-06T06:53:10Z
department:
- _id: '304'
doi: 10.1063/5.0007045
intvolume: ' 152'
issue: '19'
language:
- iso: eng
page: '194103'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Chemical Physics
publication_identifier:
issn:
- 1089-7690
publisher: AIP Publishing
status: public
title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep:
Efficient and accurate electronic structure calculations'
type: journal_article
user_id: '71692'
volume: 152
year: '2020'
...
---
_id: '19844'
abstract:
- lang: eng
text: The defect-electronic properties of {112} microfaceted surfaces of epitaxially
grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and
photoelectron spectroscopy techniques after various surface treatments. The intrinsic
CuInSe2 surface is found to be largely passivated in terms of electronic defect
levels in the band-gap region. However, surface oxidation leads to an overall
high density of defect levels in conjunction with a considerable net surface dipole,
which persists even after oxide removal. Yet, a subsequent annealing under vacuum
restores the initial condition. Such oxidation/reduction cycles are reversible
for many times providing robust control of the surface and interface properties
in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively
adsorbs and subsequently diffuses to a subsurface site is proposed as the initial
step of the observed dipole formation. Our results emphasize the relevance of
oxidation-induced dipole effects at the thin film surface and provide a comprehensive
understanding toward passivation strategies of these surfaces.
author:
- first_name: Amala
full_name: Elizabeth, Amala
last_name: Elizabeth
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: David
full_name: Lockhorn, David
last_name: Lockhorn
- first_name: Alexander
full_name: Timmer, Alexander
last_name: Timmer
- first_name: Nabi
full_name: Aghdassi, Nabi
last_name: Aghdassi
- first_name: Helmut
full_name: Zacharias, Helmut
last_name: Zacharias
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Susanne
full_name: Siebentritt, Susanne
last_name: Siebentritt
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Harry
full_name: Mönig, Harry
last_name: Mönig
citation:
ama: Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their
reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials.
2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
apa: Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias,
H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). Oxidation/reduction
cycles and their reversible effect on the dipole formation at CuInSe2 surfaces.
Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401
bibtex: '@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020,
title={ Oxidation/reduction cycles and their reversible effect on the dipole formation
at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401},
journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth,
Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi,
Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini,
Hossein and Mönig, Harry}, year={2020}, pages={063401} }'
chicago: 'Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi
Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini,
and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the
Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401.
https://doi.org/10.1103/PhysRevMaterials.4.063401.'
ieee: 'A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible
effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials,
vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.'
mla: Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible
Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials,
vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.
short: A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias,
T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020)
063401.
date_created: 2020-10-02T09:16:41Z
date_updated: 2022-07-21T09:32:16Z
department:
- _id: '304'
doi: 10.1103/PhysRevMaterials.4.063401
intvolume: ' 4'
language:
- iso: eng
page: '063401'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Rev. Materials
publisher: American Physical Society
status: public
title: ' Oxidation/reduction cycles and their reversible effect on the dipole formation
at CuInSe2 surfaces'
type: journal_article
user_id: '71051'
volume: 4
year: '2020'
...
---
_id: '21112'
abstract:
- lang: eng
text: Photovoltaics is one of the most promising and fastest-growing renewable energy
technologies. Although the price-performance ratio of solar cells has improved
significantly over recent years{,} further systematic investigations are needed
to achieve higher performance and lower cost for future solar cells. In conjunction
with experiments{,} computer simulations are powerful tools to investigate the
thermodynamics and kinetics of solar cells. Over the last few years{,} we have
developed and employed advanced computational techniques to gain a better understanding
of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,}
we have utilized state-of-the-art data-driven science and machine learning for
the development of photovoltaic materials. In this Perspective{,} we review our
results along with a survey of the field.
author:
- first_name: S. Hossein
full_name: Mirhosseini, S. Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Sudhir K.
full_name: Sahoo, Sudhir K.
last_name: Sahoo
- first_name: Hendrik
full_name: Wiebeler, Hendrik
last_name: Wiebeler
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
citation:
ama: Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M,
Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem
Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
apa: Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H.,
Chugh, M., & Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based
solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701. https://doi.org/10.1039/D0CP04712K
bibtex: '@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020,
title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22},
DOI={10.1039/D0CP04712K}, journal={Phys.
Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini,
S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler,
Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701}
}'
chicago: 'Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo,
Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of
Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701.
https://doi.org/10.1039/D0CP04712K.'
ieee: 'S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler,
M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”
Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.'
mla: Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based
Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry,
2020, pp. 26682–701, doi:10.1039/D0CP04712K.
short: S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M.
Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.
date_created: 2021-01-29T15:21:45Z
date_updated: 2022-07-21T09:34:02Z
department:
- _id: '304'
doi: 10.1039/D0CP04712K
intvolume: ' 22'
language:
- iso: eng
page: 26682-26701
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: In silico investigation of Cu(In,Ga)Se2-based solar cells
type: journal_article
user_id: '71051'
volume: 22
year: '2020'
...
---
_id: '21240'
abstract:
- lang: eng
text: Rechargeable aqueous Zn-ion energy storage devices are promising candidates
for next-generation energy storage technologies. However, the lack of highly reversible
Zn2+-storage anode materials with low potential windows remains a primary concern.
Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF)
anode with high-kinetics Zn2+-storage capability. The well-organized pore channels
of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups
and efficient ion diffusion with a low energy barrier. The constructed PI-COF
anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high
rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles).
In situ Raman investigation and first-principle calculations clarify the two-step
Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively
charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling
PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9
∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1).
This study demonstrates the feasibility of covalent organic framework as Zn2+-storage
anodes and shows a promising prospect for constructing reliable aqueous energy
storage devices.
author:
- first_name: Minghao
full_name: Yu, Minghao
last_name: Yu
- first_name: Naisa
full_name: Chandrasekhar, Naisa
last_name: Chandrasekhar
- first_name: Ramya
full_name: Kormath Madam Raghupathy, Ramya
id: '71692'
last_name: Kormath Madam Raghupathy
orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Khoa Hoang
full_name: Ly, Khoa Hoang
last_name: Ly
- first_name: Haozhe
full_name: Zhang, Haozhe
last_name: Zhang
- first_name: Evgenia
full_name: Dmitrieva, Evgenia
last_name: Dmitrieva
- first_name: Chaolun
full_name: Liang, Chaolun
last_name: Liang
- first_name: Xihong
full_name: Lu, Xihong
last_name: Lu
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: S. Hossein
full_name: Mirhosseini, S. Hossein
id: '71051'
last_name: Mirhosseini
orcid: 0000-0001-6179-1545
- first_name: Inez M.
full_name: Weidinger, Inez M.
last_name: Weidinger
- first_name: Xinliang
full_name: Feng, Xinliang
last_name: Feng
citation:
ama: Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional
Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage
Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578.
doi:10.1021/jacs.0c07992
apa: Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang,
H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger,
I. M., & Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent
Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal
of the American Chemical Society, 142(46), 19570–19578. https://doi.org/10.1021/jacs.0c07992
bibtex: '@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et
al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework
Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992},
number={46}, journal={Journal of the American Chemical Society}, publisher={American
Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam
Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia
and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein
and et al.}, year={2020}, pages={19570–19578} }'
chicago: 'Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa
Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate
Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion
Energy Storage Devices.” Journal of the American Chemical Society 142,
no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.'
ieee: 'M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent
Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal
of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020,
doi: 10.1021/jacs.0c07992.'
mla: Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic
Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the
American Chemical Society, vol. 142, no. 46, American Chemical Society, 2020,
pp. 19570–78, doi:10.1021/jacs.0c07992.
short: M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang,
E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X.
Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.
date_created: 2021-02-16T11:28:04Z
date_updated: 2022-07-21T09:38:24Z
department:
- _id: '304'
doi: 10.1021/jacs.0c07992
intvolume: ' 142'
issue: '46'
language:
- iso: eng
page: 19570-19578
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of the American Chemical Society
publication_identifier:
issn:
- 0002-7863
publisher: American Chemical Society
status: public
title: A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode
for Aqueous Zn-Ion Energy Storage Devices
type: journal_article
user_id: '71051'
volume: 142
year: '2020'
...
---
_id: '17374'
abstract:
- lang: eng
text: Lead halide perovskite semiconductors providing record efficiencies of solar
cells have usually mixed compositions doped in A- and X-sites to enhance the phase
stability. The cubic form of formamidinium (FA) lead iodide reveals excellent
opto-electronic properties but transforms at room temperature (RT) into a hexagonal
structure which does not effectively absorb visible light. This metastable form
and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly
characterized and insufficiently understood. We report here the vibrational properties
of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities,
and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution
are discussed. We support our results with the study of FAPbBr3 which expands
the identification of vibrational modes to the previously unpublished low frequency
region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads
to the coupling of the displacement of the A-site components and weakens the bonds
between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3
stability can be a product of the release of tensile stresses in the Pb–X bond,
which is reflected in a red-shift of the low frequency region of the Raman spectrum
(<200 cm−1).
author:
- first_name: Josefa
full_name: Ibaceta-Jaña, Josefa
last_name: Ibaceta-Jaña
- first_name: Ruslan
full_name: Muydinov, Ruslan
last_name: Muydinov
- first_name: Pamela
full_name: Rosado, Pamela
last_name: Rosado
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Olga
full_name: Nazarenko, Olga
last_name: Nazarenko
- first_name: Dmitry N.
full_name: Dirin, Dmitry N.
last_name: Dirin
- first_name: Dirk
full_name: Heinrich, Dirk
last_name: Heinrich
- first_name: Markus R.
full_name: Wagner, Markus R.
last_name: Wagner
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Bernd
full_name: Szyszka, Bernd
last_name: Szyszka
- first_name: Maksym V.
full_name: Kovalenko, Maksym V.
last_name: Kovalenko
- first_name: Axel
full_name: Hoffmann, Axel
last_name: Hoffmann
citation:
ama: Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide
hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys.
2020;22:5604-5614. doi:10.1039/C9CP06568G
apa: Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko,
O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko,
M. V., & Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites
investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22,
5604–5614. https://doi.org/10.1039/C9CP06568G
bibtex: '@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et
al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated
by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G},
journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry},
author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini,
Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich,
Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614}
}'
chicago: 'Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini,
Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics
in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys.
Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.'
ieee: 'J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid
perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys.,
vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.'
mla: Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites
Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22,
The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.
short: J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko,
D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A.
Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.
date_created: 2020-07-14T09:10:16Z
date_updated: 2022-07-21T09:37:51Z
department:
- _id: '304'
doi: 10.1039/C9CP06568G
intvolume: ' 22'
language:
- iso: eng
page: 5604-5614
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: Vibrational dynamics in lead halide hybrid perovskites investigated by Raman
spectroscopy
type: journal_article
user_id: '71051'
volume: 22
year: '2020'
...
---
_id: '17376'
abstract:
- lang: eng
text: The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2
(CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable
by the incorporation of heavy alkali metals like Cs into the absorber through
an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated
heavy alkali metals is under discussion, we investigated the local composition
and microstructure of high efficiency CIGS solar cells via various high-resolution
techniques in a combinatory approach. An accumulation of Cs is clearly detected
at the p-n junction along with variations in the local CIGS composition, showing
the formation of a beneficial secondary phase with a laterally inhomogeneous distribution.
Additionally, Cs accumulations were detected at grain boundaries with a random
misorientation of the adjacent grains where a reduced Cu concentration and increased
In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries
as well as the grain interior. These experimental findings are in excellent agreement
with complementary ab-initio calculations, demonstrating that the grain boundaries
are passivated by the presence of Cs. Further, it is unlikely that Cs with its
large ionic radius is incorporated into the CIGS grains where it would cause detrimental
defects.
author:
- first_name: Philipp
full_name: Schöppe, Philipp
last_name: Schöppe
- first_name: Sven
full_name: Schönherr, Sven
last_name: Schönherr
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Philip
full_name: Jackson, Philip
last_name: Jackson
- first_name: Roland
full_name: Wuerz, Roland
last_name: Wuerz
- first_name: Maurizio
full_name: Ritzer, Maurizio
last_name: Ritzer
- first_name: Andreas
full_name: Johannes, Andreas
last_name: Johannes
- first_name: Gema
full_name: Martínez-Criado, Gema
last_name: Martínez-Criado
- first_name: Wolfgang
full_name: Wisniewski, Wolfgang
last_name: Wisniewski
- first_name: Torsten
full_name: Schwarz, Torsten
last_name: Schwarz
- first_name: Christian
full_name: T. Plass, Christian
last_name: T. Plass
- first_name: Martin
full_name: Hafermann, Martin
last_name: Hafermann
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: S. Schnohr, Claudia
last_name: S. Schnohr
- first_name: Carsten
full_name: Ronning, Carsten
last_name: Ronning
citation:
ama: Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial
effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy.
2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
apa: Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz,
R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T.,
T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., & Ronning, C. (2020).
Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2
solar cells. Nano Energy, 71, 104622. https://doi.org/10.1016/j.nanoen.2020.104622
bibtex: '@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et
al._2020, title={Revealing the origin of the beneficial effect of cesium in highly
efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622},
journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh,
Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer,
Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang
and et al.}, year={2020}, pages={104622} }'
chicago: 'Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini,
Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of
the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.”
Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.'
ieee: 'P. Schöppe et al., “Revealing the origin of the beneficial effect
of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol.
71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.'
mla: Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of
Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol.
71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.
short: P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz,
M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass,
M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.
date_created: 2020-07-14T09:15:14Z
date_updated: 2022-07-21T09:46:46Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.nanoen.2020.104622
intvolume: ' 71'
language:
- iso: eng
page: '104622'
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nano Energy
publication_identifier:
issn:
- 2211-2855
status: public
title: Revealing the origin of the beneficial effect of cesium in highly efficient
Cu(In,Ga)Se2 solar cells
type: journal_article
user_id: '71051'
volume: 71
year: '2020'
...