Electronic and optical properties of Mg3XN (X = P, As, Sb, Bi) antiperovskites: The GW/BSE approach

Abstract

Antiperovskites (APs) have several potential applications. Methods based on Density Functional Theory (DFT) have been applied to study the properties of APs. In this work, electronic and optical properties of Mg3XN (X = P, As, Sb, Bi) APs were investigated using the GW approximations and solution to the Bethe Salpeter Equation (BSE). The Mg3XN (X = P, As) were found to have direct band gaps while, Mg3XN (X = Sb, Bi) have indirect band gaps. The estimated G0W0/eVGW band gaps for Mg3PN, Mg3AsN, Mg3SbN, and Mg3BiN are 2.3328/2.6051, 2.1032/2.3620, 1.4156/1.6204 and 1.2917 eV/1.4760 eV, respectively. The inclusion of the spin–orbit coupling (soc) leads to a decrease in the G0W0/eVGW band gaps by about 15%/13% and 40%/33% for Mg3SbN and Mg3BiN, respectively. Optical properties obtained from the solution to BSE reveal that the APs could be promising materials for solar cell applications and optoelectronic devices.