A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials

• Published in: Optical and quantum electronics Vol. 56; no. 9
• Main Authors: Murtaza, Hudabia, Ain, Quratul, Jbara, Ahmed S., Munir, Junaid, Aldwayyan, Abdullah S., Ghaithan, Hamid M., Dahbi, Smahane, Ahmed, Abdullah Ahmed Ali, Qaid, Saif M. H.
• Format: Journal Article
• Language: English
• Published: New York Springer US 24-08-2024; Springer Nature B.V
• Subjects: Cesium; Characterization and Evaluation of Materials; Computer Communication Networks; Crystal structure; Elastic properties; Electrical Engineering; Electromagnetic interactions; Lasers; Machinability; Optical Devices; Optics; Optoelectronics; Perovskites; Photonics; Physics; Physics and Astronomy; Stability criteria; Sun screens; Wien2K; Optoelectronic devices; Elastic properties; Halide double perovskite; Structural analysis
• ISSN: 1572-817X; 0306-8919; 1572-817X
• DOI: 10.1007/s11082-024-07361-z

Cesium-based halide double perovskites have wide range of applications, and have emerged as a promising class of materials in the field of photovoltaic, optoelectronics and catalysis. In this manuscript, the Wien2K simulation code is used to analyze the effect of multiple potentials on the optoelectronic, mechanical and structural traits of Cs
2
InBiF
6
by employing the FP-LAPW method. The electron–ion interactions are taken in account by using LDA, GGA-PBE-sol, WC-GGA, GGA-PBE and TB-mBJ approximations. The crystal structure is relaxed and the results are fitted by using Birch–Murnaghan equation. The elastic properties reveal that Born’s stability criteria are fulfilled by C
11
, C
12
and C
44
. Furthermore, the hardness factor and machinability index reveals that material is highly malleable. The band structure profiles reveals direct bandgap of 2.22 eV, 2.25 eV, 2.28 eV, 2.32 eV and 3.00 eV for LDA, PBE-sol, WC-GGA, GGA and mBJ potentials, respectively. The electromagnetic interaction with the material reports maximum polarization and dispersion in the UV region making this material viable for sunscreens, UV-blocking coatings, and photodetectors.