A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties of cubic Ca3SbX3 (X= Cl, Br): DFT-GGA and mBJ studies
- Publication Type
- Original research
- Authors
The current investigation employed first-principles calculation to assess the structural, phonon, mechanical, electronic, optical, thermodynamic, and thermoelectric properties of lead-free cubic Ca3SbX3 (X = Cl, Br). The dynamic stability of both compounds is assessed by analyzing the phonon dispersion spectrum. The distance between atoms is significantly reduced, leading to a large drop in the bond length, cell volume, and lattice constant of Ca3SbX3 (X = Cl, Br) compounds upon applying pressure. Ca3SbCl3 and Ca3SbBr3 compounds have direct bandgaps (Γ-Γ) of 2.57 and 2.27 eV via mBJ functional and 1.82 and 1.34 eV via GGA functional at 0 GPa pressure. Additionally, the bandgaps of Ca3SbCl3 and Ca3SbBr3 decrease to 1.65 eV and 1.45 eV, respectively, when accounting for the quantum effects of spin-orbit coupling (SOC). As the level of pressure rises to 30 GPa, Ca3SbCl3 and Ca3SbBr3 compound
- Title
- Materials Science in Semiconductor Processing
- Publisher
- Pergamon
- Publisher Country
- United Kingdom
- Indexing
- Thomson Reuters
- Impact Factor
- 5.0
- Publication Type
- Prtinted only
- Volume
- 187
- Year
- 2025
- Pages
- 109133