S. Hossein Mirhosseini

Theoretische Chemie
mirhosse@mail.uni-paderborn.de
ID
71051

32 Publications

Mark all

[32]
2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439
LibreCat | DOI
 
[31]
2022 | Journal Article | LibreCat-ID: 33686
Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257
LibreCat | DOI
 
[30]
2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954
LibreCat | DOI
 
[29]
2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984
LibreCat | DOI
 
[28]
2021 | Journal Article | LibreCat-ID: 22220
Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
LibreCat | DOI
 
[27]
2021 | Journal Article | LibreCat-ID: 29700
Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A
LibreCat | DOI
 
[26]
2021 | Journal Article | LibreCat-ID: 33655
Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965
LibreCat | DOI
 
[25]
2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567
LibreCat | DOI
 
[24]
2021 | Journal Article | LibreCat-ID: 33659
Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d
LibreCat | DOI
 
[23]
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
LibreCat | DOI
 
[22]
2020 | Journal Article | LibreCat-ID: 21241
Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials. 2020;4(1):015004. doi:10.1088/2515-7639/abc762
LibreCat | DOI
 
[21]
2020 | Journal Article | LibreCat-ID: 19844
Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
LibreCat | DOI
 
[20]
2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
LibreCat | DOI
 
[19]
2020 | Journal Article | LibreCat-ID: 21240
Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992
LibreCat | DOI
 
[18]
2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G
LibreCat | DOI
 
[17]
2020 | Journal Article | LibreCat-ID: 17376
Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
LibreCat | DOI
 
[16]
2020 | Journal Article | LibreCat-ID: 33646
Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085
LibreCat | DOI
 
[15]
2019 | Journal Article | LibreCat-ID: 13211
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564
LibreCat | DOI
 
[14]
2019 | Journal Article | LibreCat-ID: 15723
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat | DOI
 
[13]
2019 | Journal Article | LibreCat-ID: 13230
Chugh M, Kühne Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. 2019;11(16):14821−14829. doi:10.1021/acsami.9b02158
LibreCat | DOI
 
[12]
2019 | Journal Article | LibreCat-ID: 15726
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
LibreCat | DOI
 
[11]
2019 | Journal Article | LibreCat-ID: 15725
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
LibreCat | DOI
 
[10]
2018 | Journal Article | LibreCat-ID: 13209
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
LibreCat | DOI
 
[9]
2018 | Journal Article | LibreCat-ID: 13210
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
LibreCat | DOI
 
[8]
2018 | Journal Article | LibreCat-ID: 13208
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
LibreCat | DOI
 
[7]
2018 | Journal Article | LibreCat-ID: 15727
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
LibreCat | DOI
 
[6]
2016 | Journal Article | LibreCat-ID: 19842
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
LibreCat | DOI
 
[5]
2016 | Journal Article | LibreCat-ID: 15731
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
LibreCat | DOI
 
[4]
2016 | Journal Article | LibreCat-ID: 15732
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
LibreCat | DOI
 
[3]
2016 | Journal Article | LibreCat-ID: 15733
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
LibreCat | DOI
 
[2]
2016 | Journal Article | LibreCat-ID: 15734
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
LibreCat | DOI
 
[1]
2015 | Journal Article | LibreCat-ID: 15736
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
LibreCat | DOI
 
Marked Publication(s)

Search

Filter Publications

Display / Sort

Citation Style: AMA

Export / Embed

32 Publications

Mark all

[32]
2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439
LibreCat | DOI
 
[31]
2022 | Journal Article | LibreCat-ID: 33686
Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257
LibreCat | DOI
 
[30]
2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954
LibreCat | DOI
 
[29]
2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984
LibreCat | DOI
 
[28]
2021 | Journal Article | LibreCat-ID: 22220
Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752
LibreCat | DOI
 
[27]
2021 | Journal Article | LibreCat-ID: 29700
Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A
LibreCat | DOI
 
[26]
2021 | Journal Article | LibreCat-ID: 33655
Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965
LibreCat | DOI
 
[25]
2021 | Journal Article | LibreCat-ID: 33657
Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567
LibreCat | DOI
 
[24]
2021 | Journal Article | LibreCat-ID: 33659
Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d
LibreCat | DOI
 
[23]
2020 | Journal Article | LibreCat-ID: 19823
Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028
LibreCat | DOI
 
[22]
2020 | Journal Article | LibreCat-ID: 21241
Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials. 2020;4(1):015004. doi:10.1088/2515-7639/abc762
LibreCat | DOI
 
[21]
2020 | Journal Article | LibreCat-ID: 19844
Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401
LibreCat | DOI
 
[20]
2020 | Journal Article | LibreCat-ID: 21112
Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K
LibreCat | DOI
 
[19]
2020 | Journal Article | LibreCat-ID: 21240
Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992
LibreCat | DOI
 
[18]
2020 | Journal Article | LibreCat-ID: 17374
Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G
LibreCat | DOI
 
[17]
2020 | Journal Article | LibreCat-ID: 17376
Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622
LibreCat | DOI
 
[16]
2020 | Journal Article | LibreCat-ID: 33646
Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085
LibreCat | DOI
 
[15]
2019 | Journal Article | LibreCat-ID: 13211
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564
LibreCat | DOI
 
[14]
2019 | Journal Article | LibreCat-ID: 15723
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781
LibreCat | DOI
 
[13]
2019 | Journal Article | LibreCat-ID: 13230
Chugh M, Kühne Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. 2019;11(16):14821−14829. doi:10.1021/acsami.9b02158
LibreCat | DOI
 
[12]
2019 | Journal Article | LibreCat-ID: 15726
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
LibreCat | DOI
 
[11]
2019 | Journal Article | LibreCat-ID: 15725
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
LibreCat | DOI
 
[10]
2018 | Journal Article | LibreCat-ID: 13209
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
LibreCat | DOI
 
[9]
2018 | Journal Article | LibreCat-ID: 13210
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
LibreCat | DOI
 
[8]
2018 | Journal Article | LibreCat-ID: 13208
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
LibreCat | DOI
 
[7]
2018 | Journal Article | LibreCat-ID: 15727
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
LibreCat | DOI
 
[6]
2016 | Journal Article | LibreCat-ID: 19842
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
LibreCat | DOI
 
[5]
2016 | Journal Article | LibreCat-ID: 15731
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
LibreCat | DOI
 
[4]
2016 | Journal Article | LibreCat-ID: 15732
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
LibreCat | DOI
 
[3]
2016 | Journal Article | LibreCat-ID: 15733
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
LibreCat | DOI
 
[2]
2016 | Journal Article | LibreCat-ID: 15734
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
LibreCat | DOI
 
[1]
2015 | Journal Article | LibreCat-ID: 15736
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
LibreCat | DOI
 
Marked Publication(s)

Search

Filter Publications

Display / Sort

Citation Style: AMA

Export / Embed