First Principles Study of the Properties of Cs2GaAgF6 Double Halide Perovskite Compound for Optoelectronic and Thermoelectric Applications

Publication Type

Journal Article

Name of Author

• Mwende Mbilo, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Nairobi, Kenya
• Robinson Musembi, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• John Peter Kachira, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Martin Nyamunga, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Ibrahim Musanyi, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Samuel Wafula, Monolith Research Group, Department of Physics, Faculty of Science and Technology, University of Nairobi, Kenya
• Madallah Yusuf, Computational and Theoretical Physics Group (CTheP), Department of Physical Sciences, Kaimosi Friends University, Kaimosi, Kenya

Publication Date (Issue Year)

2025

Journal Name

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.

Keywords

First Principles Study, Properties, Cs2GaAgF6, Double Halide Perovskite Compound, Optoelectronic, Thermoelectric Applications

Grantee Name(s)

Robinson Musembi

Project Title

Self-cleaning solar module for enhanced electrical output

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Recommended Citation

Mbilo, M., Musembi, R., Kachira, J. P., Nyamunga, M., Musanyi, I., Wafula, S., & Yusuf, M. (2025). First Principles Study of the Properties of Cs2GaAgF6 Double Halide Perovskite Compound for Optoelectronic and Thermoelectric Applications. Journal of Inorganic and Organometallic Polymers and Materials https://doi.org/10.1007/s10904-025-03838-w