First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications
The structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties of X2GaAgCl6 (X = Cs, Rb), a double perovskite material, were computed by employing Density Functional Theory (DFT). CASTEP and Quantum ESPRESSO were used to perform first-principles calc...
| Published in: | Environmental Science and Pollution Research |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Springer
2024
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85192390791&doi=10.1007%2fs11356-024-33556-8&partnerID=40&md5=39e85dc965e9f146a7e744511d0ff0cf |