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

العنوان

Materials Science in Semiconductor Processing

الناشر

Pergamon

بلد الناشر

المملكة المتحدة

Indexing

Thomson Reuters

معامل التأثير

5,0

نوع المنشور

مطبوع فقط

المجلد

187

السنة

2025

الصفحات

109133