S. Hossein Mirhosseini

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

32 Publications

Mark all

[32]
2022 | Journal Article | LibreCat-ID: 33676
B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi: 10.1021/acsnano.2c04439.
LibreCat | DOI
 
[31]
2022 | Journal Article | LibreCat-ID: 33686
A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers,” ACS Applied Materials & Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi: 10.1021/acsami.2c08257.
LibreCat | DOI
 
[30]
2022 | Journal Article | LibreCat-ID: 33689
M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi: 10.1002/adma.202203954.
LibreCat | DOI
 
[29]
2022 | Journal Article | LibreCat-ID: 33690
J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi: 10.1021/acs.jpcc.2c02984.
LibreCat | DOI
 
[28]
2021 | Journal Article | LibreCat-ID: 22220
X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.
LibreCat | DOI
 
[27]
2021 | Journal Article | LibreCat-ID: 29700
A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.
LibreCat | DOI
 
[26]
2021 | Journal Article | LibreCat-ID: 33655
M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.
LibreCat | DOI
 
[25]
2021 | Journal Article | LibreCat-ID: 33657
H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi: 10.1016/j.commatsci.2021.110567.
LibreCat | DOI
 
[24]
2021 | Journal Article | LibreCat-ID: 33659
A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.
LibreCat | DOI
 
[23]
2020 | Journal Article | LibreCat-ID: 19823
A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.
LibreCat | DOI
 
[22]
2020 | Journal Article | LibreCat-ID: 21241
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,” Journal of Physics: Materials, vol. 4, no. 1, p. 015004, 2020.
LibreCat | DOI
 
[21]
2020 | Journal Article | LibreCat-ID: 19844
A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.
LibreCat | DOI
 
[20]
2020 | Journal Article | LibreCat-ID: 21112
S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.
LibreCat | DOI
 
[19]
2020 | Journal Article | LibreCat-ID: 21240
M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992.
LibreCat | DOI
 
[18]
2020 | Journal Article | LibreCat-ID: 17374
J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.
LibreCat | DOI
 
[17]
2020 | Journal Article | LibreCat-ID: 17376
P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.
LibreCat | DOI
 
[16]
2020 | Journal Article | LibreCat-ID: 33646
I. Majumdar 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, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085.
LibreCat | DOI
 
[15]
2019 | Journal Article | LibreCat-ID: 13211
T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019.
LibreCat | DOI
 
[14]
2019 | Journal Article | LibreCat-ID: 15723
M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.
LibreCat | DOI
 
[13]
2019 | Journal Article | LibreCat-ID: 13230
M. Chugh, Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, vol. 11, no. 16, p. 14821−14829, 2019, doi: 10.1021/acsami.9b02158.
LibreCat | DOI
 
[12]
2019 | Journal Article | LibreCat-ID: 15726
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.
LibreCat | DOI
 
[11]
2019 | Journal Article | LibreCat-ID: 15725
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.
LibreCat | DOI
 
[10]
2018 | Journal Article | LibreCat-ID: 13209
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.
LibreCat | DOI
 
[9]
2018 | Journal Article | LibreCat-ID: 13210
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.
LibreCat | DOI
 
[8]
2018 | Journal Article | LibreCat-ID: 13208
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 .
LibreCat | DOI
 
[7]
2018 | Journal Article | LibreCat-ID: 15727
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.
LibreCat | DOI
 
[6]
2016 | Journal Article | LibreCat-ID: 19842
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.
LibreCat | DOI
 
[5]
2016 | Journal Article | LibreCat-ID: 15731
D. Thonig et al., “Existence of topological nontrivial surface states in strained transition metals: W, Ta, Mo, and Nb,” Physical Review B, 2016.
LibreCat | DOI
 
[4]
2016 | Journal Article | LibreCat-ID: 15732
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.
LibreCat | DOI
 
[3]
2016 | Journal Article | LibreCat-ID: 15733
K. Miyamoto et al., “Orbital-symmetry-selective spin characterization of Dirac-cone-like state on W(110),” Physical Review B, 2016.
LibreCat | DOI
 
[2]
2016 | Journal Article | LibreCat-ID: 15734
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.
LibreCat | DOI
 
[1]
2015 | Journal Article | LibreCat-ID: 15736
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.
LibreCat | DOI
 
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32 Publications

Mark all

[32]
2022 | Journal Article | LibreCat-ID: 33676
B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi: 10.1021/acsnano.2c04439.
LibreCat | DOI
 
[31]
2022 | Journal Article | LibreCat-ID: 33686
A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers,” ACS Applied Materials & Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi: 10.1021/acsami.2c08257.
LibreCat | DOI
 
[30]
2022 | Journal Article | LibreCat-ID: 33689
M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi: 10.1002/adma.202203954.
LibreCat | DOI
 
[29]
2022 | Journal Article | LibreCat-ID: 33690
J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi: 10.1021/acs.jpcc.2c02984.
LibreCat | DOI
 
[28]
2021 | Journal Article | LibreCat-ID: 22220
X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.
LibreCat | DOI
 
[27]
2021 | Journal Article | LibreCat-ID: 29700
A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.
LibreCat | DOI
 
[26]
2021 | Journal Article | LibreCat-ID: 33655
M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.
LibreCat | DOI
 
[25]
2021 | Journal Article | LibreCat-ID: 33657
H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi: 10.1016/j.commatsci.2021.110567.
LibreCat | DOI
 
[24]
2021 | Journal Article | LibreCat-ID: 33659
A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.
LibreCat | DOI
 
[23]
2020 | Journal Article | LibreCat-ID: 19823
A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.
LibreCat | DOI
 
[22]
2020 | Journal Article | LibreCat-ID: 21241
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,” Journal of Physics: Materials, vol. 4, no. 1, p. 015004, 2020.
LibreCat | DOI
 
[21]
2020 | Journal Article | LibreCat-ID: 19844
A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.
LibreCat | DOI
 
[20]
2020 | Journal Article | LibreCat-ID: 21112
S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K.
LibreCat | DOI
 
[19]
2020 | Journal Article | LibreCat-ID: 21240
M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992.
LibreCat | DOI
 
[18]
2020 | Journal Article | LibreCat-ID: 17374
J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.
LibreCat | DOI
 
[17]
2020 | Journal Article | LibreCat-ID: 17376
P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.
LibreCat | DOI
 
[16]
2020 | Journal Article | LibreCat-ID: 33646
I. Majumdar 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, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085.
LibreCat | DOI
 
[15]
2019 | Journal Article | LibreCat-ID: 13211
T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019.
LibreCat | DOI
 
[14]
2019 | Journal Article | LibreCat-ID: 15723
M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.
LibreCat | DOI
 
[13]
2019 | Journal Article | LibreCat-ID: 13230
M. Chugh, Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, vol. 11, no. 16, p. 14821−14829, 2019, doi: 10.1021/acsami.9b02158.
LibreCat | DOI
 
[12]
2019 | Journal Article | LibreCat-ID: 15726
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.
LibreCat | DOI
 
[11]
2019 | Journal Article | LibreCat-ID: 15725
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.
LibreCat | DOI
 
[10]
2018 | Journal Article | LibreCat-ID: 13209
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.
LibreCat | DOI
 
[9]
2018 | Journal Article | LibreCat-ID: 13210
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.
LibreCat | DOI
 
[8]
2018 | Journal Article | LibreCat-ID: 13208
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 .
LibreCat | DOI
 
[7]
2018 | Journal Article | LibreCat-ID: 15727
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.
LibreCat | DOI
 
[6]
2016 | Journal Article | LibreCat-ID: 19842
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.
LibreCat | DOI
 
[5]
2016 | Journal Article | LibreCat-ID: 15731
D. Thonig et al., “Existence of topological nontrivial surface states in strained transition metals: W, Ta, Mo, and Nb,” Physical Review B, 2016.
LibreCat | DOI
 
[4]
2016 | Journal Article | LibreCat-ID: 15732
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.
LibreCat | DOI
 
[3]
2016 | Journal Article | LibreCat-ID: 15733
K. Miyamoto et al., “Orbital-symmetry-selective spin characterization of Dirac-cone-like state on W(110),” Physical Review B, 2016.
LibreCat | DOI
 
[2]
2016 | Journal Article | LibreCat-ID: 15734
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.
LibreCat | DOI
 
[1]
2015 | Journal Article | LibreCat-ID: 15736
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.
LibreCat | DOI
 
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Citation Style: IEEE

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