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

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.

Automated summary

In this study, electronic and optical properties of Mg3XN (X = P, As, Sb, Bi) antiperovskite materials were investigated using GW approximations and the solution to the Bethe Salpeter Equation. It was found that different X elements in Mg3XN materials result in direct or indirect band gaps, and the values of the band gaps were obtained. Furthermore, the spin-orbit coupling has some impact on the band gaps of Mg3SbN and Mg3BiN, and the optical properties revealed the potential applications of APs in solar cell and optoelectronic devices.