DFT study of structural, electronic, optical and elastic properties of lead-free Bi based perovskites X2NaBiCl6 (X= K and Rb) with pressure

Abstract

The pressure dependent structural, electronic, optical and mechanical properties of Bi-based cubic halide double perovskites, X2NaBiCl6 (X = K and Rb) are explored by implementing full-potential linearized augmented plane wave (FP-LAPW) method. At zero pressure, K2NaBiCl6 and Rb2NaBiCl6 posses indirect band gaps of 3.746 and 3.735eV, respectively and the band gaps decrease with increasing pressure for both compounds. The elliptical shape of charge density contours under high pressure ensured a strong covalent bonding between K/Rb and Cl atoms along (110) plane. We explored the essential optical properties for both compounds with different pressures and found a red-shift with increase in pressure. Furthermore, all the values of mechanical parameters, viz. elastic constants and moduli, Vickers hardness, Debye and melting temperatures are enhanced with increasing pressure. Due to suitable band gaps and appropriate mechanical parameters, both perovskites are proved as promising candidates in thermoelectric power generation and high temperature devices.