The structure and optical properties of semiconductor nitrides MgSiN<sub>2</sub>, MgGeN<sub>2</sub>, ZnSiN<sub>2</sub>, ZnGeN<sub>2</sub>

Abstract

Theoretical modeling within LDA, GGA, and PBE approximations was herein performed to determine the electronic band structures of MgGeN2, MgSiN2, ZnGeN2, and ZnSiN2 nitride compounds and their optical properties. It is established that the compounds with germanium are direct-gap semiconductors with the band gap values of 3.0 eV (MgGeN2) and 1.7 eV (ZnGeN2), while the silicon-based compounds are indirect-gap semiconductors with the band gap values of 4.6 eV (MgSiN2) and 3.7 eV (ZnSiN2). Optical properties analysis showed the prospects of using MgGeN2 and ZnGeN2 in optoelectronics.