---
_id: '15726'
abstract:
- lang: eng
text: The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied.
In this work, three grain boundary models, one coherent twin boundary and two
twin boundaries with dislocation cores, are considered. Total energy calculations
show that all alkali metals tend to segregate at the grain boundaries. In addition,
the segregation of alkali atoms is more pronounced at the grain boundaries with
the dislocation cores. The diffusion of alkali metals along and near grain boundaries
is studied as well. The results show that the diffusion of alkali atoms in the
grain boundary models is faster than within the bulk. In addition, the ion exchange
between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at
the grain boundaries and the increase of the Na concentration in the bulk. While
the effects of Na and Rb point defects on the electronic structure of the grain
boundary with the anion-core dislocation are similar, Rb atoms passivate the grain
boundary with the cation-core dislocation more effectively than Na. This can explain
the further improvement of the solar cell performance after the RbF-postdeposition
treatment.
article_type: original
author:
- first_name: Manjusha
full_name: Chugh, Manjusha
last_name: Chugh
- 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
citation:
ama: Chugh M, Kühne T, Mirhosseini SH. Diffusion of Alkali Metals in Polycrystalline
CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied
Materials & Interfaces. Published online 2019:14821-14829. doi:10.1021/acsami.9b02158
apa: Chugh, M., Kühne, T., & Mirhosseini, S. H. (2019). Diffusion of Alkali
Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.
ACS Applied Materials & Interfaces, 14821–14829. https://doi.org/10.1021/acsami.9b02158
bibtex: '@article{Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals
in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries},
DOI={10.1021/acsami.9b02158},
journal={ACS Applied Materials & Interfaces}, author={Chugh, Manjusha and
Kühne, Thomas and Mirhosseini, S. Hossein}, year={2019}, pages={14821–14829} }'
chicago: Chugh, Manjusha, Thomas Kühne, and S. Hossein Mirhosseini. “Diffusion of
Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of
Grain Boundaries.” ACS Applied Materials & Interfaces, 2019, 14821–29.
https://doi.org/10.1021/acsami.9b02158.
ieee: 'M. Chugh, T. Kühne, and S. H. Mirhosseini, “Diffusion of Alkali Metals in
Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,”
ACS Applied Materials & Interfaces, pp. 14821–14829, 2019, doi: 10.1021/acsami.9b02158.'
mla: Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2
and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials
& Interfaces, 2019, pp. 14821–29, doi:10.1021/acsami.9b02158.
short: M. Chugh, T. Kühne, S.H. Mirhosseini, ACS Applied Materials & Interfaces
(2019) 14821–14829.
date_created: 2020-01-30T13:07:16Z
date_updated: 2022-07-21T09:41:18Z
doi: 10.1021/acsami.9b02158
language:
- iso: eng
page: 14821-14829
publication: ACS Applied Materials & Interfaces
publication_identifier:
issn:
- 1944-8244
- 1944-8252
publication_status: published
status: public
title: Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the
Passivation of Grain Boundaries
type: journal_article
user_id: '71051'
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. Advanced Theory and Simulations. Published online 2019.
doi:10.1002/adts.201900036
apa: Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., & Mirhosseini,
H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe 2
Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations,
Article 1900036. https://doi.org/10.1002/adts.201900036
bibtex: '@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali
Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic
Monte Carlo Simulations}, DOI={10.1002/adts.201900036},
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.” Advanced Theory and Simulations,
2019. https://doi.org/10.1002/adts.201900036.
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,” Advanced Theory and Simulations, Art.
no. 1900036, 2019, doi: 10.1002/adts.201900036.'
mla: Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in
CuInSe 2 Explained by Kinetic Monte Carlo Simulations.”
Advanced Theory and Simulations, 1900036, 2019, doi:10.1002/adts.201900036.
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.
J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
apa: Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018).
Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen,
Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709
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={10.1021/acs.jpcc.8b06709},
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.” J. Phys. Chem. C 122, no. 37 (2018):
21202–9. https://doi.org/10.1021/acs.jpcc.8b06709.'
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,” J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018,
doi: 10.1021/acs.jpcc.8b06709.'
mla: Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2
Absorber Material with Oxygen, Hydrogen, and Water.” J. Phys. Chem. C,
vol. 122, no. 37, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709.
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. Chemistry
of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
apa: Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini,
H. (2018). Database screening of ternary chalcogenides for p-type transparent
conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719
bibtex: '@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018,
title={Database screening of ternary chalcogenides for p-type transparent conductors},
volume={30}, DOI={10.1021/acs.chemmater.8b02719},
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.” Chemistry of Materials 30, no. 19 (2018):
6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719.'
ieee: 'R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini,
“Database screening of ternary chalcogenides for p-type transparent conductors,”
Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi: 10.1021/acs.chemmater.8b02719.'
mla: Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides
for P-Type Transparent Conductors.” Chemistry of Materials, vol. 30, no.
19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719.
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.
Journal of Materials Chemistry C. 2018;6(3):541-549. doi:https://doi.org/10.1039/C7TC05311H
apa: Kormath Madam Raghupathy, R., Kühne, T., Felser, C., & Mirhosseini, H.
(2018). Rational design of transparent p-type conducting non-oxide materials from
high-throughput calculations. Journal of Materials Chemistry C, 6(3),
541–549. https://doi.org/10.1039/C7TC05311H
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={https://doi.org/10.1039/C7TC05311H
}, 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.” Journal of Materials Chemistry C 6,
no. 3 (2018): 541–49. https://doi.org/10.1039/C7TC05311H
.'
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,” Journal of Materials Chemistry C, vol. 6, no. 3, pp. 541–549,
2018, doi: https://doi.org/10.1039/C7TC05311H
.'
mla: Kormath Madam Raghupathy, Ramya, et al. “Rational Design of Transparent P-Type
Conducting Non-Oxide Materials from High-Throughput Calculations.” Journal
of Materials Chemistry C, vol. 6, no. 3, Royal Society of Chemistry, 2018,
pp. 541–49, doi:https://doi.org/10.1039/C7TC05311H
.
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. physica status solidi (RRL) – Rapid
Research Letters. Published online 2018. doi:10.1002/pssr.201800564
apa: Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin,
H. A., Gunder, R., Schlatmann, R., Kühne, T., Kaufmann, C. A., & Mirhosseini,
S. H. (2018). Properties of Co‐Evaporated RbInSe 2 Thin
Films. Physica Status Solidi (RRL) – Rapid Research Letters, Article 1800564.
https://doi.org/10.1002/pssr.201800564
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={10.1002/pssr.201800564},
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.” Physica Status Solidi (RRL) – Rapid Research Letters,
2018. https://doi.org/10.1002/pssr.201800564.
ieee: 'T. Kodalle et al., “Properties of Co‐Evaporated RbInSe
2 Thin Films,” physica status solidi (RRL) – Rapid Research Letters,
Art. no. 1800564, 2018, doi: 10.1002/pssr.201800564.'
mla: Kodalle, Tim, et al. “Properties of Co‐Evaporated RbInSe 2
Thin Films.” Physica Status Solidi (RRL) – Rapid Research Letters,
1800564, 2018, doi:10.1002/pssr.201800564.
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'
...
---
_id: '19842'
abstract:
- lang: eng
text: Non-trivial electronic properties of silver telluride and other chalcogenides,
such as the presence of a topological insulator state, electronic topological
transitions, metallization, and the possible emergence of superconductivity under
pressure have attracted attention in recent years. In this work, we studied the
electronic properties of silver selenide (Ag2Se). We performed direct current
electrical resistivity measurements, in situ Raman spectroscopy, and synchrotron
x-ray diffraction accompanied by ab initio calculations to explore pressure-induced
changes to the atomic and electronic structure of Ag2Se. The temperature dependence
of the electrical resistivity was measured up to 30 GPa in the 4–300 K temperature
interval. Resistivity data showed an unusual increase in the thermal energy gap
of phase I, which is a semiconductor under ambient conditions. Recently, a similar
effect was reported for the 3D topological insulator Bi2Se3. Raman spectroscopy
studies revealed lattice instability in phase I indicated by the softening of
observed vibrational modes with pressure. Our hybrid functional band structure
calculations predicted that phase I of Ag2Se would be a narrow band gap semiconductor,
in accordance with experimental results. At a pressure of ~7.5 GPa, Ag2Se underwent
a structural transition to phase II with an orthorhombic Pnma structure. The temperature
dependence of the resistivity of Ag2Se phase II demonstrated its metallic character.
Ag2Se phase III, which is stable above 16.5 GPa, is also metallic according to
the resistivity data. No indication of the superconducting transition is found
above 4 K in the studied pressure range.
author:
- first_name: P
full_name: Naumov, P
last_name: Naumov
- first_name: O
full_name: Barkalov, O
last_name: Barkalov
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: C
full_name: Felser, C
last_name: Felser
- first_name: S
full_name: A Medvedev, S
last_name: A Medvedev
citation:
ama: 'Naumov P, Barkalov O, Mirhosseini H, Felser C, A Medvedev S. Atomic and electronic
structures evolution of the narrow band gap semiconductor Ag2Se under high pressure.
Journal of Physics: Condensed Matter. 2016;28(38):385801. doi:10.1088/0953-8984/28/38/385801'
apa: 'Naumov, P., Barkalov, O., Mirhosseini, H., Felser, C., & A Medvedev, S.
(2016). Atomic and electronic structures evolution of the narrow band gap semiconductor
Ag2Se under high pressure. Journal of Physics: Condensed Matter, 28(38),
385801. https://doi.org/10.1088/0953-8984/28/38/385801'
bibtex: '@article{Naumov_Barkalov_Mirhosseini_Felser_A Medvedev_2016, title={Atomic
and electronic structures evolution of the narrow band gap semiconductor Ag2Se
under high pressure}, volume={28}, DOI={10.1088/0953-8984/28/38/385801},
number={38}, journal={Journal of Physics: Condensed Matter}, publisher={{IOP}
Publishing}, author={Naumov, P and Barkalov, O and Mirhosseini, Hossein and Felser,
C and A Medvedev, S}, year={2016}, pages={385801} }'
chicago: 'Naumov, P, O Barkalov, Hossein Mirhosseini, C Felser, and S A Medvedev.
“Atomic and Electronic Structures Evolution of the Narrow Band Gap Semiconductor
Ag2Se under High Pressure.” Journal of Physics: Condensed Matter 28, no.
38 (2016): 385801. https://doi.org/10.1088/0953-8984/28/38/385801.'
ieee: 'P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, and S. A Medvedev, “Atomic
and electronic structures evolution of the narrow band gap semiconductor Ag2Se
under high pressure,” Journal of Physics: Condensed Matter, vol. 28, no.
38, p. 385801, 2016.'
mla: 'Naumov, P., et al. “Atomic and Electronic Structures Evolution of the Narrow
Band Gap Semiconductor Ag2Se under High Pressure.” Journal of Physics: Condensed
Matter, vol. 28, no. 38, {IOP} Publishing, 2016, p. 385801, doi:10.1088/0953-8984/28/38/385801.'
short: 'P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, S. A Medvedev, Journal
of Physics: Condensed Matter 28 (2016) 385801.'
date_created: 2020-10-01T16:33:51Z
date_updated: 2022-01-06T06:54:13Z
department:
- _id: '613'
doi: 10.1088/0953-8984/28/38/385801
extern: '1'
intvolume: ' 28'
issue: '38'
language:
- iso: eng
page: '385801'
publication: 'Journal of Physics: Condensed Matter'
publisher: '{IOP} Publishing'
status: public
title: Atomic and electronic structures evolution of the narrow band gap semiconductor
Ag2Se under high pressure
type: journal_article
user_id: '71051'
volume: 28
year: '2016'
...
---
_id: '15731'
author:
- first_name: Danny
full_name: Thonig, Danny
last_name: Thonig
- first_name: Tomáš
full_name: Rauch, Tomáš
last_name: Rauch
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Jürgen
full_name: Henk, Jürgen
last_name: Henk
- first_name: Ingrid
full_name: Mertig, Ingrid
last_name: Mertig
- first_name: Henry
full_name: Wortelen, Henry
last_name: Wortelen
- first_name: Bernd
full_name: Engelkamp, Bernd
last_name: Engelkamp
- first_name: Anke B.
full_name: Schmidt, Anke B.
last_name: Schmidt
- first_name: Markus
full_name: Donath, Markus
last_name: Donath
citation:
ama: 'Thonig D, Rauch T, Mirhosseini H, et al. Existence of topological nontrivial
surface states in strained transition metals: W, Ta, Mo, and Nb. Physical Review
B. 2016. doi:10.1103/physrevb.94.155132'
apa: 'Thonig, D., Rauch, T., Mirhosseini, H., Henk, J., Mertig, I., Wortelen, H.,
… Donath, M. (2016). Existence of topological nontrivial surface states in strained
transition metals: W, Ta, Mo, and Nb. Physical Review B. https://doi.org/10.1103/physrevb.94.155132'
bibtex: '@article{Thonig_Rauch_Mirhosseini_Henk_Mertig_Wortelen_Engelkamp_Schmidt_Donath_2016,
title={Existence of topological nontrivial surface states in strained transition
metals: W, Ta, Mo, and Nb}, DOI={10.1103/physrevb.94.155132},
journal={Physical Review B}, author={Thonig, Danny and Rauch, Tomáš and Mirhosseini,
Hossein and Henk, Jürgen and Mertig, Ingrid and Wortelen, Henry and Engelkamp,
Bernd and Schmidt, Anke B. and Donath, Markus}, year={2016} }'
chicago: 'Thonig, Danny, Tomáš Rauch, Hossein Mirhosseini, Jürgen Henk, Ingrid Mertig,
Henry Wortelen, Bernd Engelkamp, Anke B. Schmidt, and Markus Donath. “Existence
of Topological Nontrivial Surface States in Strained Transition Metals: W, Ta,
Mo, and Nb.” Physical Review B, 2016. https://doi.org/10.1103/physrevb.94.155132.'
ieee: 'D. Thonig et al., “Existence of topological nontrivial surface states
in strained transition metals: W, Ta, Mo, and Nb,” Physical Review B, 2016.'
mla: 'Thonig, Danny, et al. “Existence of Topological Nontrivial Surface States
in Strained Transition Metals: W, Ta, Mo, and Nb.” Physical Review B, 2016,
doi:10.1103/physrevb.94.155132.'
short: D. Thonig, T. Rauch, H. Mirhosseini, J. Henk, I. Mertig, H. Wortelen, B.
Engelkamp, A.B. Schmidt, M. Donath, Physical Review B (2016).
date_created: 2020-01-30T13:09:05Z
date_updated: 2022-01-06T06:52:32Z
doi: 10.1103/physrevb.94.155132
language:
- iso: eng
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: 'Existence of topological nontrivial surface states in strained transition
metals: W, Ta, Mo, and Nb'
type: journal_article
user_id: '71051'
year: '2016'
...
---
_id: '15732'
author:
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Janos
full_name: Kiss, Janos
last_name: Kiss
- first_name: Guido
full_name: Roma, Guido
last_name: Roma
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
citation:
ama: 'Mirhosseini H, Kiss J, Roma G, Felser C. Reducing the Schottky barrier height
at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles
calculations. Thin Solid Films. 2016:143-147. doi:10.1016/j.tsf.2016.03.053'
apa: 'Mirhosseini, H., Kiss, J., Roma, G., & Felser, C. (2016). Reducing the
Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells:
Insights from first-principles calculations. Thin Solid Films, 143–147.
https://doi.org/10.1016/j.tsf.2016.03.053'
bibtex: '@article{Mirhosseini_Kiss_Roma_Felser_2016, title={Reducing the Schottky
barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights
from first-principles calculations}, DOI={10.1016/j.tsf.2016.03.053},
journal={Thin Solid Films}, author={Mirhosseini, Hossein and Kiss, Janos and Roma,
Guido and Felser, Claudia}, year={2016}, pages={143–147} }'
chicago: 'Mirhosseini, Hossein, Janos Kiss, Guido Roma, and Claudia Felser. “Reducing
the Schottky Barrier Height at the MoSe2/Mo(110) Interface in Thin-Film Solar
Cells: Insights from First-Principles Calculations.” Thin Solid Films,
2016, 143–47. https://doi.org/10.1016/j.tsf.2016.03.053.'
ieee: 'H. Mirhosseini, J. Kiss, G. Roma, and C. Felser, “Reducing the Schottky barrier
height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from
first-principles calculations,” Thin Solid Films, pp. 143–147, 2016.'
mla: 'Mirhosseini, Hossein, et al. “Reducing the Schottky Barrier Height at the
MoSe2/Mo(110) Interface in Thin-Film Solar Cells: Insights from First-Principles
Calculations.” Thin Solid Films, 2016, pp. 143–47, doi:10.1016/j.tsf.2016.03.053.'
short: H. Mirhosseini, J. Kiss, G. Roma, C. Felser, Thin Solid Films (2016) 143–147.
date_created: 2020-01-30T13:09:43Z
date_updated: 2022-01-06T06:52:32Z
doi: 10.1016/j.tsf.2016.03.053
language:
- iso: eng
page: 143-147
publication: Thin Solid Films
publication_identifier:
issn:
- 0040-6090
publication_status: published
status: public
title: 'Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film
solar cells: Insights from first-principles calculations'
type: journal_article
user_id: '71051'
year: '2016'
...
---
_id: '15733'
article_type: original
author:
- first_name: K.
full_name: Miyamoto, K.
last_name: Miyamoto
- first_name: H.
full_name: Wortelen, H.
last_name: Wortelen
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: T.
full_name: Okuda, T.
last_name: Okuda
- first_name: A.
full_name: Kimura, A.
last_name: Kimura
- first_name: H.
full_name: Iwasawa, H.
last_name: Iwasawa
- first_name: K.
full_name: Shimada, K.
last_name: Shimada
- first_name: J.
full_name: Henk, J.
last_name: Henk
- first_name: M.
full_name: Donath, M.
last_name: Donath
citation:
ama: Miyamoto K, Wortelen H, Mirhosseini H, et al. Orbital-symmetry-selective spin
characterization of Dirac-cone-like state on W(110). Physical Review B.
2016. doi:10.1103/physrevb.93.161403
apa: Miyamoto, K., Wortelen, H., Mirhosseini, H., Okuda, T., Kimura, A., Iwasawa,
H., … Donath, M. (2016). Orbital-symmetry-selective spin characterization of Dirac-cone-like
state on W(110). Physical Review B. https://doi.org/10.1103/physrevb.93.161403
bibtex: '@article{Miyamoto_Wortelen_Mirhosseini_Okuda_Kimura_Iwasawa_Shimada_Henk_Donath_2016,
title={Orbital-symmetry-selective spin characterization of Dirac-cone-like state
on W(110)}, DOI={10.1103/physrevb.93.161403},
journal={Physical Review B}, author={Miyamoto, K. and Wortelen, H. and Mirhosseini,
Hossein and Okuda, T. and Kimura, A. and Iwasawa, H. and Shimada, K. and Henk,
J. and Donath, M.}, year={2016} }'
chicago: Miyamoto, K., H. Wortelen, Hossein Mirhosseini, T. Okuda, A. Kimura, H.
Iwasawa, K. Shimada, J. Henk, and M. Donath. “Orbital-Symmetry-Selective Spin
Characterization of Dirac-Cone-like State on W(110).” Physical Review B,
2016. https://doi.org/10.1103/physrevb.93.161403.
ieee: K. Miyamoto et al., “Orbital-symmetry-selective spin characterization
of Dirac-cone-like state on W(110),” Physical Review B, 2016.
mla: Miyamoto, K., et al. “Orbital-Symmetry-Selective Spin Characterization of Dirac-Cone-like
State on W(110).” Physical Review B, 2016, doi:10.1103/physrevb.93.161403.
short: K. Miyamoto, H. Wortelen, H. Mirhosseini, T. Okuda, A. Kimura, H. Iwasawa,
K. Shimada, J. Henk, M. Donath, Physical Review B (2016).
date_created: 2020-01-30T13:09:58Z
date_updated: 2022-01-06T06:52:32Z
doi: 10.1103/physrevb.93.161403
extern: '1'
language:
- iso: eng
publication: Physical Review B
publication_identifier:
issn:
- 2469-9950
- 2469-9969
publication_status: published
status: public
title: Orbital-symmetry-selective spin characterization of Dirac-cone-like state on
W(110)
type: journal_article
user_id: '71051'
year: '2016'
...
---
_id: '15734'
article_type: original
author:
- first_name: Elaheh
full_name: Ghorbani, Elaheh
last_name: Ghorbani
- first_name: Janos
full_name: Kiss, Janos
last_name: Kiss
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Markus
full_name: Schmidt, Markus
last_name: Schmidt
- first_name: Johannes
full_name: Windeln, Johannes
last_name: Windeln
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
citation:
ama: Ghorbani E, Kiss J, Mirhosseini H, et al. Insights into Intrinsic Defects and
the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material
from Hybrid-Functional Calculations. The Journal of Physical Chemistry C.
2016:2064-2069. doi:10.1021/acs.jpcc.5b11022
apa: Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kühne, T.,
& Felser, C. (2016). Insights into Intrinsic Defects and the Incorporation
of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional
Calculations. The Journal of Physical Chemistry C, 2064–2069. https://doi.org/10.1021/acs.jpcc.5b11022
bibtex: '@article{Ghorbani_Kiss_Mirhosseini_Schmidt_Windeln_Kühne_Felser_2016, title={Insights
into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film
Solar Cell Material from Hybrid-Functional Calculations}, DOI={10.1021/acs.jpcc.5b11022},
journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss,
Janos and Mirhosseini, Hossein and Schmidt, Markus and Windeln, Johannes and Kühne,
Thomas and Felser, Claudia}, year={2016}, pages={2064–2069} }'
chicago: Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Markus Schmidt, Johannes
Windeln, Thomas Kühne, and Claudia Felser. “Insights into Intrinsic Defects and
the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material
from Hybrid-Functional Calculations.” The Journal of Physical Chemistry C,
2016, 2064–69. https://doi.org/10.1021/acs.jpcc.5b11022.
ieee: E. Ghorbani et al., “Insights into Intrinsic Defects and the Incorporation
of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional
Calculations,” The Journal of Physical Chemistry C, pp. 2064–2069, 2016.
mla: Ghorbani, Elaheh, et al. “Insights into Intrinsic Defects and the Incorporation
of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional
Calculations.” The Journal of Physical Chemistry C, 2016, pp. 2064–69,
doi:10.1021/acs.jpcc.5b11022.
short: E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J. Windeln, T. Kühne, C.
Felser, The Journal of Physical Chemistry C (2016) 2064–2069.
date_created: 2020-01-30T13:10:14Z
date_updated: 2022-01-06T06:52:32Z
doi: 10.1021/acs.jpcc.5b11022
extern: '1'
language:
- iso: eng
page: 2064-2069
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4
Thin-Film Solar Cell Material from Hybrid-Functional Calculations
type: journal_article
user_id: '71692'
year: '2016'
...
---
_id: '15736'
article_type: original
author:
- first_name: Elaheh
full_name: Ghorbani, Elaheh
last_name: Ghorbani
- first_name: Janos
full_name: Kiss, Janos
last_name: Kiss
- first_name: Hossein
full_name: Mirhosseini, Hossein
id: '71051'
last_name: Mirhosseini
orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Guido
full_name: Roma, Guido
last_name: Roma
- first_name: Markus
full_name: Schmidt, Markus
last_name: Schmidt
- first_name: Johannes
full_name: Windeln, Johannes
last_name: Windeln
- first_name: Thomas
full_name: Kühne, Thomas
id: '49079'
last_name: Kühne
- first_name: Claudia
full_name: Felser, Claudia
last_name: Felser
citation:
ama: Ghorbani E, Kiss J, Mirhosseini H, et al. Hybrid-Functional Calculations on
the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell
Materials. The Journal of Physical Chemistry C. 2015:25197-25203. doi:10.1021/acs.jpcc.5b07639
apa: Ghorbani, E., Kiss, J., Mirhosseini, H., Roma, G., Schmidt, M., Windeln, J.,
… Felser, C. (2015). Hybrid-Functional Calculations on the Incorporation of Na
and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials. The Journal
of Physical Chemistry C, 25197–25203. https://doi.org/10.1021/acs.jpcc.5b07639
bibtex: '@article{Ghorbani_Kiss_Mirhosseini_Roma_Schmidt_Windeln_Kühne_Felser_2015,
title={Hybrid-Functional Calculations on the Incorporation of Na and K Impurities
into the CuInSe2 and CuIn5Se8 Solar-Cell Materials}, DOI={10.1021/acs.jpcc.5b07639},
journal={The Journal of Physical Chemistry C}, author={Ghorbani, Elaheh and Kiss,
Janos and Mirhosseini, Hossein and Roma, Guido and Schmidt, Markus and Windeln,
Johannes and Kühne, Thomas and Felser, Claudia}, year={2015}, pages={25197–25203}
}'
chicago: Ghorbani, Elaheh, Janos Kiss, Hossein Mirhosseini, Guido Roma, Markus Schmidt,
Johannes Windeln, Thomas Kühne, and Claudia Felser. “Hybrid-Functional Calculations
on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell
Materials.” The Journal of Physical Chemistry C, 2015, 25197–203. https://doi.org/10.1021/acs.jpcc.5b07639.
ieee: E. Ghorbani et al., “Hybrid-Functional Calculations on the Incorporation
of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials,” The
Journal of Physical Chemistry C, pp. 25197–25203, 2015.
mla: Ghorbani, Elaheh, et al. “Hybrid-Functional Calculations on the Incorporation
of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials.” The
Journal of Physical Chemistry C, 2015, pp. 25197–203, doi:10.1021/acs.jpcc.5b07639.
short: E. Ghorbani, J. Kiss, H. Mirhosseini, G. Roma, M. Schmidt, J. Windeln, T.
Kühne, C. Felser, The Journal of Physical Chemistry C (2015) 25197–25203.
date_created: 2020-01-30T13:10:45Z
date_updated: 2022-01-06T06:52:32Z
doi: 10.1021/acs.jpcc.5b07639
extern: '1'
language:
- iso: eng
page: 25197-25203
publication: The Journal of Physical Chemistry C
publication_identifier:
issn:
- 1932-7447
- 1932-7455
publication_status: published
status: public
title: Hybrid-Functional Calculations on the Incorporation of Na and K Impurities
into the CuInSe2 and CuIn5Se8 Solar-Cell Materials
type: journal_article
user_id: '71692'
year: '2015'
...