Abstract
ABSTRACT First principles calculations‐based investigations of structural, elastic, mechanical, electronic, optical properties, thermodynamic, and thermoelectric study of lead free inverse perovskite are reported. Using various exchange correlations (WC‐GGA, PBEsol, and PBE‐GGA), the structural and mechanical features are explored. For , both the optimized lattice constant (5.6648Å) and the bulk modulus (34.3504 GPa) are found to be in good agreement with previous results. The structural and dynamical stability of is evaluated using Born–Huang criteria and the shear constant. Furthermore, significant analysis of the properties is conducted using ab initio molecular dynamics simulations as well. The electronic and optical properties are refined by improved WC‐mBJ correction to GGA. The band gap , , and is 2.797eV, 8.312, 2.878, and 0.234 with WC‐mBJ, respectively. The direct band gap nature of is confirmed from the electronic band structures. In addition, the study includes a comprehensive understanding of the thermoelectric and thermal properties of . Analysis of these properties highlights that can be a potential candidate for optoelectronic applications. To the best of our knowledge, this is the first report on the comprehensive DFT‐based investigation of inverse perovskite, which reveals its coupled mechanical robustness, optoelectronic potential, and thermoelectric efficiency.