First Principles Study of the Properties of Cs2GaAgF6 Double Halide Perovskite Compound for Optoelectronic and Thermoelectric Applications
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Date
2025-05-01
Journal Title
Journal ISSN
Volume Title
Publisher
Journal of Inorganic and Organometallic Polymers and Materials
Abstract
. This study uses first-principles methods to analyze the structural, electronic, mechanical, thermophysical, optical, and thermoelectric
properties of the Cs2GaAgF6 double-halide perovskite compound. The results have revealed that the Cs2GaAgF6
compound is mechanically and thermodynamically stable and can be potentially synthesized. The calculated band gap of
the material was 2.27 eV, 2.41 eV, and 2.54 eV, derived from the local density approximation using Perdew–Zunger functional
(LDA-PZ), the generalized gradient approximation using the Wu–Cohen (GGA-WC), and Perdew–Burke–Ernzerhof
(GGA-PBE) functionals, respectively. The band gap was improved by using metaGGA functionals, which gave 3.10 eV,
3.15 eV, 3.15 eV, and 4.62 eV for strongly constrained and appropriately normed (SCAN), regularized strongly constrained
and appropriately normed (rSCAN), restored-regularized strongly constrained and appropriately normed (r2SCAN), and
Tran–Blaha-modified Becke–Johnson (TB-mBJ), respectively. The machine learning (ML) techniques predicted a band
gap of 2.68 eV. The mechanical and elastic properties showed that the investigated compound is ductile and elastically
anisotropic. Additionally, the optical properties showed excellent performance in the ultraviolet spectrum. Notably, the
high absorption coefficients and optical conductivity values across the ultraviolet spectrum underscore the significant
potential of the Cs2GaAgF6 double-halide perovskite compound for optoelectronic applications. Finally, the Cs2GaAgF6
double-halide perovskite compound showed a considerable figure of merit (ZT) value of 0.739 at approximately 600 K,
suggesting its suitability for thermoelectric applications
Description
This Journal Article was published by Journal of Inorganic and Organometallic Polymers and Materials in 2025