---
_id: '33689'
article_number: '2203954'
author:
- first_name: Mohit
full_name: Raghuwanshi, Mohit
last_name: Raghuwanshi
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Giovanna
full_name: Sozzi, Giovanna
last_name: Sozzi
- first_name: Ana
full_name: Kanevce, Ana
last_name: Kanevce
- 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: Roland
full_name: Wuerz, Roland
last_name: Wuerz
- first_name: Oana
full_name: Cojocaru‐Mirédin, Oana
last_name: Cojocaru‐Mirédin
citation:
ama: Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties
of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954
apa: Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini,
H., Wuerz, R., & Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior
Properties of Internal Interfaces in Cu(In,Ga)Se 2
Thin‐Film Solar Cells. Advanced Materials, 34(37), Article
2203954. https://doi.org/10.1002/adma.202203954
bibtex: '@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022,
title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se
2 Thin‐Film Solar Cells}, volume={34}, DOI={10.1002/adma.202203954}, number={372203954},
journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and
Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini,
Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }'
chicago: Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas
Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints
Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se
2 Thin‐Film Solar Cells.” Advanced Materials 34,
no. 37 (2022). https://doi.org/10.1002/adma.202203954.
ieee: 'M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties
of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022,
doi: 10.1002/adma.202203954.'
mla: Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of
Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells.” Advanced Materials, vol. 34, no. 37, 2203954, Wiley, 2022,
doi:10.1002/adma.202203954.
short: M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini,
R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).
date_created: 2022-10-11T08:21:08Z
date_updated: 2022-10-11T08:21:29Z
department:
- _id: '613'
doi: 10.1002/adma.202203954
intvolume: ' 34'
issue: '37'
keyword:
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
language:
- iso: eng
publication: Advanced Materials
publication_identifier:
issn:
- 0935-9648
- 1521-4095
publication_status: published
publisher: Wiley
status: public
title: Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film
Solar Cells
type: journal_article
user_id: '71051'
volume: 34
year: '2022'
...
---
_id: '33690'
author:
- first_name: Josefa
full_name: Ibaceta-Jaña, Josefa
last_name: Ibaceta-Jaña
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Alexander S.
full_name: Novikov, Alexander S.
last_name: Novikov
- 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
- first_name: Bernd
full_name: Szyszka, Bernd
last_name: Szyszka
- first_name: Markus R.
full_name: Wagner, Markus R.
last_name: Wagner
- first_name: Ruslan
full_name: Muydinov, Ruslan
last_name: Muydinov
citation:
ama: Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites
Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226.
doi:10.1021/acs.jpcc.2c02984
apa: Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka,
B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites
Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38),
16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984
bibtex: '@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022,
title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126},
DOI={10.1021/acs.jpcc.2c02984},
number={38}, journal={The Journal of Physical Chemistry C}, publisher={American
Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and
Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka,
Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226}
}'
chicago: 'Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini,
Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide
Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry
C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.'
ieee: 'J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen
Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226,
2022, doi: 10.1021/acs.jpcc.2c02984.'
mla: Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen
Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American
Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984.
short: J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka,
M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.
date_created: 2022-10-11T08:21:47Z
date_updated: 2022-10-11T08:22:03Z
department:
- _id: '613'
doi: 10.1021/acs.jpcc.2c02984
intvolume: ' 126'
issue: '38'
keyword:
- Surfaces
- Coatings and Films
- Physical and Theoretical Chemistry
- General Energy
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
page: 16215-16226
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?
type: journal_article
user_id: '71051'
volume: 126
year: '2022'
...
---
_id: '33655'
abstract:
- lang: eng
text: "Abstract\r\n Dual-ion batteries
are considered to be an emerging viable energy storage technology owing to their
safety, high power capability, low cost, and scalability. Intercalation of anions
into a graphite positive electrode provides high operating voltage and improved
energy density to such dual-ion batteries. In this work, we have performed a combinatorial
study of graphite intercalation compounds considering four anions, namely hexafluorophosphate
(PF\r\n \r\n\r\n\r\n
\ \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n ),
bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide
(TFSI−), via first-principles calculations. The structural
properties and energetics of the intercalation compounds are compared based on
different sizes, geometries, and the physical and chemical properties of the intercalated
anions. The staging mechanism of anion intercalation into graphite and the specific
capacities, and voltage profiles of the intercalated compounds are investigated.
A comparison regarding battery electrochemistry is also done with available experimental
observations. Our calculated intercalation energies and voltage profiles show
that the initial anion intercalation into graphite is less favorable than subsequent
ones for all the anions considered in this study. Although the effect of the size
of anions in a graphite cathode on various properties of the intercalated compounds
is not as significant as the size of cations in a graphite anode, some distinction
between the studied anions can still be made. Among the studied anions, the intercalation
compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n
\ \r\n \r\n
\ −\r\n \r\n
\ \r\n \r\n
\ \r\n
anions cause relatively small structural deformations of the graphite and have
the highest oxidative ability, highest onset voltage, and highest diffusion barrier
along the graphene sheets. The overall small diffusion barriers of the anions
within graphite explain the high rate capability of dual-ion batteries."
article_number: '085502'
author:
- first_name: Manjusha
full_name: Chugh, Manjusha
id: '71511'
last_name: Chugh
- first_name: Mitisha
full_name: Jain, Mitisha
last_name: Jain
- first_name: Gang
full_name: Wang, Gang
last_name: Wang
- first_name: Ali Shaygan
full_name: Nia, Ali Shaygan
last_name: Nia
- 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: Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study
of electrochemical anion intercalation into graphite. Materials Research Express.
2021;8(8). doi:10.1088/2053-1591/ac1965
apa: Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T.
(2021). A combinatorial study of electrochemical anion intercalation into graphite.
Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965
bibtex: '@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial
study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965},
number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing},
author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan
and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }'
chicago: Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini,
and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.
ieee: 'M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial
study of electrochemical anion intercalation into graphite,” Materials Research
Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.'
mla: Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation
into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP
Publishing, 2021, doi:10.1088/2053-1591/ac1965.
short: M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials
Research Express 8 (2021).
date_created: 2022-10-10T08:22:50Z
date_updated: 2022-10-10T08:23:07Z
department:
- _id: '613'
doi: 10.1088/2053-1591/ac1965
intvolume: ' 8'
issue: '8'
keyword:
- Metals and Alloys
- Polymers and Plastics
- Surfaces
- Coatings and Films
- Biomaterials
- Electronic
- Optical and Magnetic Materials
language:
- iso: eng
publication: Materials Research Express
publication_identifier:
issn:
- 2053-1591
publication_status: published
publisher: IOP Publishing
status: public
title: A combinatorial study of electrochemical anion intercalation into graphite
type: journal_article
user_id: '71051'
volume: 8
year: '2021'
...
---
_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: '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'
...