---
_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 PN 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. <i>Advanced Materials</i>. 2021;33(20):2008752. doi:<a href="https://doi.org/10.1002/adma.202008752">https://doi.org/10.1002/adma.202008752</a>
  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., &#38; Feng, X. (2021). Interfacial Covalent Bonds
    Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.
    <i>Advanced Materials</i>, <i>33</i>(20), 2008752. <a href="https://doi.org/10.1002/adma.202008752">https://doi.org/10.1002/adma.202008752</a>
  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={<a href="https://doi.org/10.1002/adma.202008752">https://doi.org/10.1002/adma.202008752</a>},
    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.”
    <i>Advanced Materials</i> 33, no. 20 (2021): 2008752. <a href="https://doi.org/10.1002/adma.202008752">https://doi.org/10.1002/adma.202008752</a>.'
  ieee: 'X. Wang <i>et al.</i>, “Interfacial Covalent Bonds Regulated Electron-Deficient
    2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” <i>Advanced Materials</i>,
    vol. 33, no. 20, p. 2008752, 2021, doi: <a href="https://doi.org/10.1002/adma.202008752">https://doi.org/10.1002/adma.202008752</a>.'
  mla: Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient
    2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” <i>Advanced Materials</i>,
    vol. 33, no. 20, 2021, p. 2008752, doi:<a href="https://doi.org/10.1002/adma.202008752">https://doi.org/10.1002/adma.202008752</a>.
  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: '21241'
abstract:
- lang: eng
  text: In this work, a high-throughput screening of binary and ternary pnictide-
    and halide-based compounds is performed to identify promising p-type transparent
    conductors. Our investigation profits from the emergence of open-access databases
    based on ab-initio results. The band gap, stability, hole effective mass, and
    p-type dopability are employed for the materials screening and the validity of
    these descriptors is discussed. Among the final candidates, BaSiN2 is the most
    promising compound.
author:
- first_name: Hendrik
  full_name: Wiebeler, Hendrik
  last_name: Wiebeler
- 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: S. Hossein
  full_name: Mirhosseini, S. 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: 'Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening
    of nitrogen-, phosphorous- and halide-containing materials as p-type transparent
    conductors. <i>Journal of Physics: Materials</i>. 2020;4(1):015004. doi:<a href="https://doi.org/10.1088/2515-7639/abc762">10.1088/2515-7639/abc762</a>'
  apa: 'Wiebeler, H., Kormath Madam Raghupathy, R., Mirhosseini, S. H., &#38; Kühne,
    T. (2020). Virtual screening of nitrogen-, phosphorous- and halide-containing
    materials as p-type transparent conductors. <i>Journal of Physics: Materials</i>,
    <i>4</i>(1), 015004. <a href="https://doi.org/10.1088/2515-7639/abc762">https://doi.org/10.1088/2515-7639/abc762</a>'
  bibtex: '@article{Wiebeler_Kormath Madam Raghupathy_Mirhosseini_Kühne_2020, title={Virtual
    screening of nitrogen-, phosphorous- and halide-containing materials as p-type
    transparent conductors}, volume={4}, DOI={<a href="https://doi.org/10.1088/2515-7639/abc762">10.1088/2515-7639/abc762</a>},
    number={1}, journal={Journal of Physics: Materials}, publisher={{IOP} Publishing},
    author={Wiebeler, Hendrik and Kormath Madam Raghupathy, Ramya and Mirhosseini,
    S. Hossein and Kühne, Thomas}, year={2020}, pages={015004} }'
  chicago: 'Wiebeler, Hendrik, Ramya Kormath Madam Raghupathy, S. Hossein Mirhosseini,
    and Thomas Kühne. “Virtual Screening of Nitrogen-, Phosphorous- and Halide-Containing
    Materials as p-Type Transparent Conductors.” <i>Journal of Physics: Materials</i>
    4, no. 1 (2020): 015004. <a href="https://doi.org/10.1088/2515-7639/abc762">https://doi.org/10.1088/2515-7639/abc762</a>.'
  ieee: 'H. Wiebeler, R. Kormath Madam Raghupathy, S. H. Mirhosseini, and T. Kühne,
    “Virtual screening of nitrogen-, phosphorous- and halide-containing materials
    as p-type transparent conductors,” <i>Journal of Physics: Materials</i>, vol.
    4, no. 1, p. 015004, 2020.'
  mla: 'Wiebeler, Hendrik, et al. “Virtual Screening of Nitrogen-, Phosphorous- and
    Halide-Containing Materials as p-Type Transparent Conductors.” <i>Journal of Physics:
    Materials</i>, vol. 4, no. 1, {IOP} Publishing, 2020, p. 015004, doi:<a href="https://doi.org/10.1088/2515-7639/abc762">10.1088/2515-7639/abc762</a>.'
  short: 'H. Wiebeler, R. Kormath Madam Raghupathy, S.H. Mirhosseini, T. Kühne, Journal
    of Physics: Materials 4 (2020) 015004.'
date_created: 2021-02-16T11:31:07Z
date_updated: 2022-01-06T06:54:51Z
doi: 10.1088/2515-7639/abc762
intvolume: '         4'
issue: '1'
language:
- iso: eng
page: '015004'
publication: 'Journal of Physics: Materials'
publisher: '{IOP} Publishing'
status: public
title: Virtual screening of nitrogen-, phosphorous- and halide-containing materials
  as p-type transparent conductors
type: journal_article
user_id: '71692'
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. <i>Phys Chem
    Chem Phys</i>. 2020;22:26682-26701. doi:<a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>
  apa: Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H.,
    Chugh, M., &#38; Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based
    solar cells. <i>Phys. Chem. Chem. Phys.</i>, <i>22</i>, 26682–26701. <a href="https://doi.org/10.1039/D0CP04712K">https://doi.org/10.1039/D0CP04712K</a>
  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={<a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>}, 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.” <i>Phys. Chem. Chem. Phys.</i> 22 (2020): 26682–701.
    <a href="https://doi.org/10.1039/D0CP04712K">https://doi.org/10.1039/D0CP04712K</a>.'
  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,”
    <i>Phys. Chem. Chem. Phys.</i>, vol. 22, pp. 26682–26701, 2020, doi: <a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>.'
  mla: Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based
    Solar Cells.” <i>Phys. Chem. Chem. Phys.</i>, vol. 22, The Royal Society of Chemistry,
    2020, pp. 26682–701, doi:<a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>.
  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. <i>Journal of the American Chemical Society</i>. 2020;142(46):19570-19578.
    doi:<a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>
  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., &#38; Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent
    Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. <i>Journal
    of the American Chemical Society</i>, <i>142</i>(46), 19570–19578. <a href="https://doi.org/10.1021/jacs.0c07992">https://doi.org/10.1021/jacs.0c07992</a>
  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={<a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>},
    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.” <i>Journal of the American Chemical Society</i> 142,
    no. 46 (2020): 19570–78. <a href="https://doi.org/10.1021/jacs.0c07992">https://doi.org/10.1021/jacs.0c07992</a>.'
  ieee: 'M. Yu <i>et al.</i>, “A High-Rate Two-Dimensional Polyarylimide Covalent
    Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” <i>Journal
    of the American Chemical Society</i>, vol. 142, no. 46, pp. 19570–19578, 2020,
    doi: <a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>.'
  mla: Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic
    Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” <i>Journal of the
    American Chemical Society</i>, vol. 142, no. 46, American Chemical Society, 2020,
    pp. 19570–78, doi:<a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>.
  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: '15740'
author:
- first_name: Maxim
  full_name: Guc, Maxim
  last_name: Guc
- first_name: Tim
  full_name: Kodalle, Tim
  last_name: Kodalle
- 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: Hossein
  full_name: Mirhosseini, Hossein
  last_name: Mirhosseini
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Ignacio
  full_name: Becerril-Romero, Ignacio
  last_name: Becerril-Romero
- first_name: Alejandro
  full_name: Pérez-Rodríguez, Alejandro
  last_name: Pérez-Rodríguez
- first_name: Christian A.
  full_name: Kaufmann, Christian A.
  last_name: Kaufmann
- first_name: Victor
  full_name: Izquierdo-Roca, Victor
  last_name: Izquierdo-Roca
citation:
  ama: 'Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties
    of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The
    Journal of Physical Chemistry C</i>. 2019;124:1285-1291. doi:<a href="https://doi.org/10.1021/acs.jpcc.9b08781">10.1021/acs.jpcc.9b08781</a>'
  apa: 'Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne,
    T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties
    of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The
    Journal of Physical Chemistry C</i>, <i>124</i>, 1285–1291. <a href="https://doi.org/10.1021/acs.jpcc.9b08781">https://doi.org/10.1021/acs.jpcc.9b08781</a>'
  bibtex: '@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019,
    title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle
    Calculations}, volume={124}, DOI={<a href="https://doi.org/10.1021/acs.jpcc.9b08781">10.1021/acs.jpcc.9b08781</a>},
    journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle,
    Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas
    D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian
    A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }'
  chicago: 'Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini,
    Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian
    A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman
    Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical
    Chemistry C</i> 124 (2019): 1285–91. <a href="https://doi.org/10.1021/acs.jpcc.9b08781">https://doi.org/10.1021/acs.jpcc.9b08781</a>.'
  ieee: 'M. Guc <i>et al.</i>, “Vibrational Properties of RbInSe2: Raman Scattering
    Spectroscopy and First-Principle Calculations,” <i>The Journal of Physical Chemistry
    C</i>, vol. 124, pp. 1285–1291, 2019.'
  mla: 'Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy
    and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>,
    vol. 124, 2019, pp. 1285–91, doi:<a href="https://doi.org/10.1021/acs.jpcc.9b08781">10.1021/acs.jpcc.9b08781</a>.'
  short: M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne,
    I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The
    Journal of Physical Chemistry C 124 (2019) 1285–1291.
date_created: 2020-01-30T13:23:09Z
date_updated: 2022-01-06T06:52:32Z
department:
- _id: '304'
doi: 10.1021/acs.jpcc.9b08781
intvolume: '       124'
language:
- iso: eng
page: 1285-1291
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
status: public
title: 'Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle
  Calculations'
type: journal_article
user_id: '71051'
volume: 124
year: '2019'
...
---
_id: '13211'
author:
- first_name: Tim
  full_name: Kodalle, Tim
  last_name: Kodalle
- 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: Tobias
  full_name: Bertram, Tobias
  last_name: Bertram
- first_name: Natalia
  full_name: Maticiuc, Natalia
  last_name: Maticiuc
- first_name: Hasan A
  full_name: Yetkin, Hasan A
  last_name: Yetkin
- first_name: René
  full_name: Gunder, René
  last_name: Gunder
- first_name: Rutger
  full_name: Schlatmann, Rutger
  last_name: Schlatmann
- first_name: Thomas D
  full_name: Kühne, Thomas D
  last_name: Kühne
- first_name: Christian A
  full_name: Kaufmann, Christian A
  last_name: Kaufmann
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: https://orcid.org/0000-0001-6179-1545
citation:
  ama: Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated
    RbInSe2 Thin Films. <i>physica status solidi (RRL)--Rapid Research Letters</i>.
    2019;13(3):1800564. doi:<a href="https://doi.org/10.1002/pssr.201800564">10.1002/pssr.201800564</a>
  apa: Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin,
    H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2
    Thin Films. <i>Physica Status Solidi (RRL)--Rapid Research Letters</i>, <i>13</i>(3),
    1800564. <a href="https://doi.org/10.1002/pssr.201800564">https://doi.org/10.1002/pssr.201800564</a>
  bibtex: '@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019,
    title={Properties of Co-Evaporated RbInSe2 Thin Films}, volume={13}, DOI={<a href="https://doi.org/10.1002/pssr.201800564">10.1002/pssr.201800564</a>},
    number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John
    Wiley &#38; Sons, Ltd}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya
    and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René
    and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini,
    Hossein}, year={2019}, pages={1800564} }'
  chicago: 'Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia
    Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian
    A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin
    Films.” <i>Physica Status Solidi (RRL)--Rapid Research Letters</i> 13, no. 3 (2019):
    1800564. <a href="https://doi.org/10.1002/pssr.201800564">https://doi.org/10.1002/pssr.201800564</a>.'
  ieee: T. Kodalle <i>et al.</i>, “Properties of Co-Evaporated RbInSe2 Thin Films,”
    <i>physica status solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, p.
    1800564, 2019.
  mla: Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” <i>Physica
    Status Solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, John Wiley &#38;
    Sons, Ltd, 2019, p. 1800564, doi:<a href="https://doi.org/10.1002/pssr.201800564">10.1002/pssr.201800564</a>.
  short: T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin,
    R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status
    Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564.
date_created: 2019-09-13T12:53:03Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/pssr.201800564
intvolume: '        13'
issue: '3'
language:
- iso: eng
page: '1800564'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: physica status solidi (RRL)--Rapid Research Letters
publication_status: published
publisher: John Wiley & Sons, Ltd
status: public
title: Properties of Co-Evaporated RbInSe2 Thin Films
type: journal_article
user_id: '71692'
volume: 13
year: '2019'
...
---
_id: '15725'
abstract:
- lang: eng
  text: Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics
    and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show
    that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion
    of heavier alkali atoms is limited to the Cu-poor region of the absorber. The
    key difference between the diffusion of lighter and heavier alkali elements is
    the energy barrier of the ion exchange between alkali interstitial atoms and Cu.
    For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange
    mechanism have comparable energy barriers. Therefore, Na interstitial atoms can
    diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast
    to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms
    like Rb and the further diffusion of these atoms depends on the availability of
    Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains
    results in the formation of Cu vacancies which in turn increases the hole concentration
    in the absorber. In this respect, Na is more efficient than Rb due to the higher
    concentration of Na substitutional defects in the CuInSe2 grains.
article_number: '1900036'
author:
- 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: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Graeme
  full_name: Henkelman, Graeme
  last_name: Henkelman
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
citation:
  ama: Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms
    Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte
    Carlo Simulations. <i>Advanced Theory and Simulations</i>. Published online 2019.
    doi:<a href="https://doi.org/10.1002/adts.201900036">10.1002/adts.201900036</a>
  apa: Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., &#38; Mirhosseini,
    H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe            2           
    Explained by Kinetic Monte Carlo Simulations. <i>Advanced Theory and Simulations</i>,
    Article 1900036. <a href="https://doi.org/10.1002/adts.201900036">https://doi.org/10.1002/adts.201900036</a>
  bibtex: '@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali
    Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic
    Monte Carlo Simulations}, DOI={<a href="https://doi.org/10.1002/adts.201900036">10.1002/adts.201900036</a>},
    number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam
    Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein},
    year={2019} }'
  chicago: Kormath Madam Raghupathy, Ramya, Thomas Kühne, Graeme Henkelman, and Hossein
    Mirhosseini. “Alkali Atoms Diffusion Mechanism in CuInSe            2         
      Explained by Kinetic Monte Carlo Simulations.” <i>Advanced Theory and Simulations</i>,
    2019. <a href="https://doi.org/10.1002/adts.201900036">https://doi.org/10.1002/adts.201900036</a>.
  ieee: 'R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini,
    “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained
    by Kinetic Monte Carlo Simulations,” <i>Advanced Theory and Simulations</i>, Art.
    no. 1900036, 2019, doi: <a href="https://doi.org/10.1002/adts.201900036">10.1002/adts.201900036</a>.'
  mla: Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in
    CuInSe            2            Explained by Kinetic Monte Carlo Simulations.”
    <i>Advanced Theory and Simulations</i>, 1900036, 2019, doi:<a href="https://doi.org/10.1002/adts.201900036">10.1002/adts.201900036</a>.
  short: R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced
    Theory and Simulations (2019).
date_created: 2020-01-30T13:06:56Z
date_updated: 2022-07-21T09:40:36Z
doi: 10.1002/adts.201900036
language:
- iso: eng
publication: Advanced Theory and Simulations
publication_identifier:
  issn:
  - 2513-0390
  - 2513-0390
publication_status: published
status: public
title: Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained
  by Kinetic Monte Carlo Simulations
type: journal_article
user_id: '71051'
year: '2019'
...
---
_id: '13209'
abstract:
- lang: eng
  text: We performed ab initio calculations to study oxygen and hydrogen point defects
    in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects
    (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing
    a Cu atom) are the most stable defects. Whereas these H substitutional defects
    remain neutral, H interstitial defects act as donor defects and are detrimental
    to the cell performance. The incorporation of H2 into the CISe lattice, on the
    other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either
    substitute Se atoms in the CISe lattice or form interstitial defects, though the
    formation of substitutional defects is more favorable. All oxygen point defects
    have high formation energies, which results in a low concentration of these defects
    in CISe. However, the presence of oxygen in the system leads to the formation
    of secondary phases such as In2O3 and InCuO2. In addition to the point defects,
    we studied the adsorption of H2O molecules on a defect-free surface and a surface
    with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our
    results indicate that the dissociative water adsorption on the CISe surface is
    energetically unfavorable. Furthermore, in order to obtain a water-free surface,
    the surface with defects has to be calcined at a higher temperature compared to
    the defect-free surface.
author:
- first_name: Sudhir
  full_name: Sahoo, Sudhir
  last_name: Sahoo
- 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: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: https://orcid.org/0000-0001-6179-1545
citation:
  ama: Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation
    of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.
    <i>J Phys Chem C</i>. 2018;122(37):21202-21209. doi:<a href="https://doi.org/10.1021/acs.jpcc.8b06709">10.1021/acs.jpcc.8b06709</a>
  apa: Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &#38; Mirhosseini, H. (2018).
    Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen,
    Hydrogen, and Water. <i>J. Phys. Chem. C</i>, <i>122</i>(37), 21202–21209. <a
    href="https://doi.org/10.1021/acs.jpcc.8b06709">https://doi.org/10.1021/acs.jpcc.8b06709</a>
  bibtex: '@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical
    Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen,
    and Water}, volume={122}, DOI={<a href="https://doi.org/10.1021/acs.jpcc.8b06709">10.1021/acs.jpcc.8b06709</a>},
    number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam
    Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209}
    }'
  chicago: 'Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein
    Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material
    with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i> 122, no. 37 (2018):
    21202–9. <a href="https://doi.org/10.1021/acs.jpcc.8b06709">https://doi.org/10.1021/acs.jpcc.8b06709</a>.'
  ieee: 'S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical
    Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen,
    and Water,” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, pp. 21202–21209, 2018,
    doi: <a href="https://doi.org/10.1021/acs.jpcc.8b06709">10.1021/acs.jpcc.8b06709</a>.'
  mla: Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2
    Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i>,
    vol. 122, no. 37, 2018, pp. 21202–09, doi:<a href="https://doi.org/10.1021/acs.jpcc.8b06709">10.1021/acs.jpcc.8b06709</a>.
  short: S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys.
    Chem. C 122 (2018) 21202–21209.
date_created: 2019-09-13T12:53:01Z
date_updated: 2022-07-21T09:43:25Z
department:
- _id: '304'
doi: 10.1021/acs.jpcc.8b06709
intvolume: '       122'
issue: '37'
language:
- iso: eng
page: 21202-21209
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: J. Phys. Chem. C
publication_status: published
status: public
title: Theoretical Investigation of Interaction of CuInSe2 Absorber Material with
  Oxygen, Hydrogen, and Water
type: journal_article
user_id: '71051'
volume: 122
year: '2018'
...
---
_id: '13210'
abstract:
- lang: eng
  text: In this work, we investigated ternary chalcogenide semiconductors to identify
    promising p-type transparent conducting materials (TCMs). High-throughput calculations
    were employed to find the compounds that satisfies our screening criteria. Our
    screening strategy was based on the size of band gaps, the values of hole effective
    masses, and p-type dopability. Our search led to the identification of seven promising
    compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2)
    as potential TCM candidates. In addition, branch point energy and optical absorption
    spectra calculations support our findings. Our results open a new direction for
    the design and development of p-type TCMs.
author:
- 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: Hendrik
  full_name: Wiebeler, Hendrik
  last_name: Wiebeler
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Claudia
  full_name: Felser, Claudia
  last_name: Felser
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: https://orcid.org/0000-0001-6179-1545
citation:
  ama: Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database
    screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry
    of Materials</i>. 2018;30(19):6794-6800. doi:<a href="https://doi.org/10.1021/acs.chemmater.8b02719">10.1021/acs.chemmater.8b02719</a>
  apa: Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &#38; Mirhosseini,
    H. (2018). Database screening of ternary chalcogenides for p-type transparent
    conductors. <i>Chemistry of Materials</i>, <i>30</i>(19), 6794–6800. <a href="https://doi.org/10.1021/acs.chemmater.8b02719">https://doi.org/10.1021/acs.chemmater.8b02719</a>
  bibtex: '@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018,
    title={Database screening of ternary chalcogenides for p-type transparent conductors},
    volume={30}, DOI={<a href="https://doi.org/10.1021/acs.chemmater.8b02719">10.1021/acs.chemmater.8b02719</a>},
    number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society},
    author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas
    and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800}
    }'
  chicago: 'Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia
    Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides
    for P-Type Transparent Conductors.” <i>Chemistry of Materials</i> 30, no. 19 (2018):
    6794–6800. <a href="https://doi.org/10.1021/acs.chemmater.8b02719">https://doi.org/10.1021/acs.chemmater.8b02719</a>.'
  ieee: 'R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini,
    “Database screening of ternary chalcogenides for p-type transparent conductors,”
    <i>Chemistry of Materials</i>, vol. 30, no. 19, pp. 6794–6800, 2018, doi: <a href="https://doi.org/10.1021/acs.chemmater.8b02719">10.1021/acs.chemmater.8b02719</a>.'
  mla: Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides
    for P-Type Transparent Conductors.” <i>Chemistry of Materials</i>, vol. 30, no.
    19, American Chemical Society, 2018, pp. 6794–800, doi:<a href="https://doi.org/10.1021/acs.chemmater.8b02719">10.1021/acs.chemmater.8b02719</a>.
  short: R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini,
    Chemistry of Materials 30 (2018) 6794–6800.
date_created: 2019-09-13T12:53:02Z
date_updated: 2022-07-21T09:42:32Z
department:
- _id: '304'
doi: 10.1021/acs.chemmater.8b02719
intvolume: '        30'
issue: '19'
language:
- iso: eng
page: 6794-6800
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Chemistry of Materials
publication_status: published
publisher: American Chemical Society
status: public
title: Database screening of ternary chalcogenides for p-type transparent conductors
type: journal_article
user_id: '71051'
volume: 30
year: '2018'
...
---
_id: '13208'
abstract:
- lang: eng
  text: In this work, high-throughput ab initio calculations are employed to identify
    the most promising chalcogenide-based semiconductors for p-type transparent conducting
    materials (TCMs). A large computational data set is investigated by data mining.
    Binary semiconductors with large band gaps (Eg) and anions that are less electronegative
    than oxygen are considered. The roles of intrinsic defects and extrinsic dopants
    are investigated to probe the p-type performance of these semiconductors. Nine
    novel p-type non-oxide TCMs that have a low hole effective mass, good optical
    transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe,
    GaTe, Al2Se3, and BeTe). This study also focuses on a material engineering approach
    to modulate the electronic properties as a function of the layer thickness and
    external stress.
article_type: original
author:
- 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: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Claudia
  full_name: Felser, Claudia
  last_name: Felser
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: https://orcid.org/0000-0001-6179-1545
citation:
  ama: Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design
    of transparent p-type conducting non-oxide materials from high-throughput calculations.
    <i>Journal of Materials Chemistry C</i>. 2018;6(3):541-549. doi:<a href="https://doi.org/10.1039/C7TC05311H
    ">https://doi.org/10.1039/C7TC05311H </a>
  apa: Kormath Madam Raghupathy, R., Kühne, T., Felser, C., &#38; Mirhosseini, H.
    (2018). Rational design of transparent p-type conducting non-oxide materials from
    high-throughput calculations. <i>Journal of Materials Chemistry C</i>, <i>6</i>(3),
    541–549. <a href="https://doi.org/10.1039/C7TC05311H ">https://doi.org/10.1039/C7TC05311H
    </a>
  bibtex: '@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational
    design of transparent p-type conducting non-oxide materials from high-throughput
    calculations}, volume={6}, DOI={<a href="https://doi.org/10.1039/C7TC05311H ">https://doi.org/10.1039/C7TC05311H
    </a>}, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal
    Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas
    and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }'
  chicago: 'Kormath Madam Raghupathy, Ramya, Thomas Kühne, Claudia Felser, and Hossein
    Mirhosseini. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials
    from High-Throughput Calculations.” <i>Journal of Materials Chemistry C</i> 6,
    no. 3 (2018): 541–49. <a href="https://doi.org/10.1039/C7TC05311H ">https://doi.org/10.1039/C7TC05311H
    </a>.'
  ieee: 'R. Kormath Madam Raghupathy, T. Kühne, C. Felser, and H. Mirhosseini, “Rational
    design of transparent p-type conducting non-oxide materials from high-throughput
    calculations,” <i>Journal of Materials Chemistry C</i>, vol. 6, no. 3, pp. 541–549,
    2018, doi: <a href="https://doi.org/10.1039/C7TC05311H ">https://doi.org/10.1039/C7TC05311H
    </a>.'
  mla: Kormath Madam Raghupathy, Ramya, et al. “Rational Design of Transparent P-Type
    Conducting Non-Oxide Materials from High-Throughput Calculations.” <i>Journal
    of Materials Chemistry C</i>, vol. 6, no. 3, Royal Society of Chemistry, 2018,
    pp. 541–49, doi:<a href="https://doi.org/10.1039/C7TC05311H ">https://doi.org/10.1039/C7TC05311H
    </a>.
  short: R. Kormath Madam Raghupathy, T. Kühne, C. Felser, H. Mirhosseini, Journal
    of Materials Chemistry C 6 (2018) 541–549.
date_created: 2019-09-13T12:52:59Z
date_updated: 2022-07-21T09:44:33Z
doi: 'https://doi.org/10.1039/C7TC05311H '
extern: '1'
intvolume: '         6'
issue: '3'
language:
- iso: eng
page: 541-549
publication: Journal of Materials Chemistry C
publisher: Royal Society of Chemistry
status: public
title: Rational design of transparent p-type conducting non-oxide materials from high-throughput
  calculations
type: journal_article
user_id: '71051'
volume: 6
year: '2018'
...
---
_id: '15727'
article_number: '1800564'
author:
- first_name: Tim
  full_name: Kodalle, Tim
  last_name: Kodalle
- 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: Tobias
  full_name: Bertram, Tobias
  last_name: Bertram
- first_name: Natalia
  full_name: Maticiuc, Natalia
  last_name: Maticiuc
- first_name: Hasan A.
  full_name: Yetkin, Hasan A.
  last_name: Yetkin
- first_name: René
  full_name: Gunder, René
  last_name: Gunder
- first_name: Rutger
  full_name: Schlatmann, Rutger
  last_name: Schlatmann
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Christian A.
  full_name: Kaufmann, Christian A.
  last_name: Kaufmann
- first_name: S. Hossein
  full_name: Mirhosseini, S. Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
citation:
  ama: Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated
    RbInSe            2            Thin Films. <i>physica status solidi (RRL) – Rapid
    Research Letters</i>. Published online 2018. doi:<a href="https://doi.org/10.1002/pssr.201800564">10.1002/pssr.201800564</a>
  apa: Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin,
    H. A., Gunder, R., Schlatmann, R., Kühne, T., Kaufmann, C. A., &#38; Mirhosseini,
    S. H. (2018). Properties of Co‐Evaporated RbInSe            2            Thin
    Films. <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>, Article 1800564.
    <a href="https://doi.org/10.1002/pssr.201800564">https://doi.org/10.1002/pssr.201800564</a>
  bibtex: '@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018,
    title={Properties of Co‐Evaporated RbInSe            2            Thin Films},
    DOI={<a href="https://doi.org/10.1002/pssr.201800564">10.1002/pssr.201800564</a>},
    number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters},
    author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and
    Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger
    and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018}
    }'
  chicago: Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc,
    Hasan A. Yetkin, René Gunder, Rutger Schlatmann, Thomas Kühne, Christian A. Kaufmann,
    and S. Hossein Mirhosseini. “Properties of Co‐Evaporated RbInSe            2 
              Thin Films.” <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>,
    2018. <a href="https://doi.org/10.1002/pssr.201800564">https://doi.org/10.1002/pssr.201800564</a>.
  ieee: 'T. Kodalle <i>et al.</i>, “Properties of Co‐Evaporated RbInSe           
    2            Thin Films,” <i>physica status solidi (RRL) – Rapid Research Letters</i>,
    Art. no. 1800564, 2018, doi: <a href="https://doi.org/10.1002/pssr.201800564">10.1002/pssr.201800564</a>.'
  mla: Kodalle, Tim, et al. “Properties of Co‐Evaporated RbInSe            2     
          Thin Films.” <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>,
    1800564, 2018, doi:<a href="https://doi.org/10.1002/pssr.201800564">10.1002/pssr.201800564</a>.
  short: T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin,
    R. Gunder, R. Schlatmann, T. Kühne, C.A. Kaufmann, S.H. Mirhosseini, Physica Status
    Solidi (RRL) – Rapid Research Letters (2018).
date_created: 2020-01-30T13:07:35Z
date_updated: 2022-10-09T15:23:09Z
doi: 10.1002/pssr.201800564
language:
- iso: eng
publication: physica status solidi (RRL) – Rapid Research Letters
publication_identifier:
  issn:
  - 1862-6254
  - 1862-6270
publication_status: published
status: public
title: Properties of Co‐Evaporated RbInSe            2            Thin Films
type: journal_article
user_id: '71051'
year: '2018'
...
