LAUSR

Abstract We have investigated the structural, electronic, optical, thermoelectric, elastic, and thermodynamic characteristics of antiperovskites ANX3 (A ​= ​P, As, Sb, Bi; X ​= ​Sr, Ca, Mg) by the first-principles calculation based on the density functional theory (DFT) accompanied via semi-classical Boltzmann theory employing linearized augmented plane wave (LAPW) method with PBE ​+ ​TB-mBJ potentials. All are direct band gap semiconductor and the outcomes are in strong agreement with existing experimental data. We have also computed various optical parameters, which are followed by the investigation of thermoelectric parameters at 300 ​K, 500 ​K, 700 ​K, and 900 ​K. Furthermore, to examine the mechanical behaviour of antiperovskites materials, we have investigated the elastic properties. The thermodynamic measurements have been carried out within the quasi-harmonic approximations at the considered temperature range. Most of the computed parameters have been mentioned for the very first time. The proposed work authenticates that these materials may turn out to be rebellious substances because of their narrow band gap, low cost, high absorption, and excellent elastic, thermoelectric, and thermal properties.