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Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb 2 XGaBr 6 (XNa, K)
Author(s) -
Haq Anwar Ul,
Mustafa Ghulam M.,
Amin Muhammad,
Ramay Shahid M.,
Mahmood Asif
Publication year - 2021
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6455
Subject(s) - band gap , thermoelectric effect , seebeck coefficient , materials science , electronic structure , perovskite (structure) , density functional theory , direct and indirect band gaps , ab initio , electronic band structure , dielectric , density of states , plane wave , thermoelectric materials , attenuation coefficient , condensed matter physics , thermal conductivity , chemistry , optoelectronics , thermodynamics , computational chemistry , optics , crystallography , physics , composite material , organic chemistry
Summary Double perovskite halides are potential materials for the production of renewable energy that could meet the global demands for resolving energy shortage issues. In this study, we systematically investigate the Rb 2 XGaBr 6 (XNa, K) double perovskites using the full‐potential linearized augmented plane wave (FP‐LAPW+lo) method of density functional theory. The thermodynamic as well as the structural stabilities of the studied materials have been confirmed from the calculated formation energy and Goldsmith tolerance factor (0.89 and 0.92). On the other hand, the calculated Pugh's ratio shows the ductile mechanical nature of the studied materials. The calculated electronic bandgaps of 2.2 eV/1.90 eV for Rb 2 Na/KGaBr 6 lies is in the visible region, which indicated the potential application of these materials in solar cells. The electronic properties of the two compounds are studied using the electronic density of states and the complex dielectric functions are used to evaluate optical properties. Our calculated results clearly indicate the optimum absorption of light in visible regions which depicts the potential of these materials for opto‐electronic devices. The thermoelectric properties of the two Rb 2 XGaBr 6 (XNa, K) double perovskites are also studied in terms of thermal and electrical conductivity and the Seebeck coefficient.