Researchers are increasingly steering clear of lead‐containing perovskite materials due to their toxicity and instability in heat and air. Using the density functional theory (DFT), this study thoroughly examines mechanical, electrical, thermodynamic, structural and transport features of A 2 MgGeI 6 (A = K, Rb) perovskite materials through first‐principles computation. The structure and thermodynamic stability of the compounds under study are confirmed by cohesive and formation energy data. The K 2 MgGeI 6 and Rb 2 MgGeI 6 perovskites were found to have band gaps of 1.39 and 1.30 eV, correspondingly. It became clear from the mechanical studies of compounds under investigation that both were brittle and anisotropic. A fascinating future opportunity for applications is provided by the quasi‐harmonic Debye model, which also presents the pressure and temperature dependence on thermodynamic factors, particularly volume, bulk moduli and heat capacity in the pressure range of 0–15 GPa and the temperature range of 0–800 K. Additionally, the BoltzTrap code is used to estimate the transport properties in temperature range 200–1200 K. According to the figure of merit (ZT) calculation, A 2 MgGeI 6 (A = K, Rb) shows promise as thermoelectric device candidates. The enormous Debye temperature and ultralow lattice thermal conductivity have determined by thermodynamic factors.
Iram et al. (Fri,) studied this question.