https://doi.org/10.1140/epjb/s10051-022-00381-2
Regular Article - Solid State and Materials
Density functional theory screening of some fundamental physical properties of Cs2InSbCl6 and Cs2InBiCl6 double perovskites
1
Department of Physics, College of Science, Majmaah University, Al Majma’ah, Saudi Arabia
2
Laboratory for Developing New Materials and Their Characterizations, Department of Physics, Faculty of Science, University, Ferhat Abbas Setif 1, 19000, Setif, Algeria
3
Laboratory of Optoelectronics and Components, Department of Physics, Faculty of Science, University, Ferhat Abbas Setif 1, 19000, Setif, Algeria
4
Institute of Optics and Precision Mechanics, University Ferhat Abbas, Setif 1, 19000, Setif, Algeria
5
Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia
6
Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000, Mascara, Algeria
7
Engineering Department, American University of Iraq-Sulaimani, P.O. Box 46001, Sulaimani, Kurdistan, Iraq
8
Department of Mechatronics Engineering, Faculty of Engineering and Natural Sciences, Bahcesehir University, 34349, Besiktas, Istanbul, Turkey
9
Department of Power Engineering, School of Energy, Power and Mechanical Engineering, North China Electric Power University, 071003, Baoding, China
b abdelmadjid_bouhemadou@univ-setif.dz, a_bouhemadou@yahoo.fr
Received:
16
March
2022
Accepted:
10
July
2022
Published online:
22
July
2022
Following recent computational discovery of the Cs2InSbCl6 and Cs2InBiCl6 compounds, density functional theory screening of their fundamental physical properties is warranted to establish their potential as optoelectronic materials. Thus, in this paper, we report the results of detailed calculations of the structural, elastic, electronic, and optical properties of the Cs2InSbCl6 and Cs2InBiCl6 crystals using the full-potential augmented plane wave plus local orbitals method with the generalized gradient approximation (GGA) and Tran–Blaha modified Becke–Johnson potential (TB-mBJ) to model the exchange–correlation interactions. Calculations were performed both with and without including spin–orbit coupling effect. Ab initio molecular dynamics calculations show the thermal stability of the title compounds at 300 K. Predicted elastic constants show that the studied materials exhibit moderate resistant to external stress, strong elastic anisotropy, ductile nature, and mechanical stability. Cs2InSbCl6 and Cs2InBiCl6 are direct bandgap (Г–Г) semiconductors. Calculated optical properties reveal that the title compounds are characterized by strong absorption in a large energy window including the high-energy part of the sun visible spectrum.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022