Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries
M. Chugh, T. Kühne, S.H. Mirhosseini, ACS Applied Materials &; Interfaces (2019) 14821–14829.

Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations
R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019).

Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water
S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.

Database screening of ternary chalcogenides for p-type transparent conductors
R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.

Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations
R. Kormath Madam Raghupathy, T. Kühne, C. Felser, H. Mirhosseini, Journal of Materials Chemistry C 6 (2018) 541–549.

Properties of CoEvaporated RbInSe            2            Thin Films
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).

Atomic and electronic structures evolution of the narrow band gap semiconductor ASe under high pressure
P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, S. A Medvedev, Journal of Physics: Condensed Matter 28 (2016) 385801.

Existence of topological nontrivial surface states in strained transition metals: W, Ta, Mo, and Nb
D. Thonig, T. Rauch, H. Mirhosseini, J. Henk, I. Mertig, H. Wortelen, B. Engelkamp, A.B. Schmidt, M. Donath, Physical Review B (2016).

Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations
H. Mirhosseini, J. Kiss, G. Roma, C. Felser, Thin Solid Films (2016) 143–147.

Orbital-symmetry-selective spin characterization of Dirac-cone-like state on W(110)
K. Miyamoto, H. Wortelen, H. Mirhosseini, T. Okuda, A. Kimura, H. Iwasawa, K. Shimada, J. Henk, M. Donath, Physical Review B (2016).

Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
E. Ghorbani, J. Kiss, H. Mirhosseini, M. Schmidt, J. Windeln, T. Kühne, C. Felser, The Journal of Physical Chemistry C (2016) 2064–2069.

Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials
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.