Theoretical exploration of the crystal stability and optoelectronic features of ternary nitrides A3MN3 (A = Sr, Ba; M = Ga, In)

Abstract

Ternary metal nitrides are of great interest in terms of their fundamental properties in recent years. Despite extensive experimental and computational explorations of these nitrides have been investigated, there are currently no reports of A₃MN₃ (A = Sr, Ba; M = Ga, In). Herein, comprehensive calculations are executed to study their crystal stability, optoelectronic features, and elastic properties. The results disclose that the thermodynamic stability of four compounds is ensured, and they are also dynamically and mechanically stable. Furthermore, Sr₃MN₃ and Ba₃MN₃ (M = Ga, In) are found to be brittle and ductile materials, respectively. All compounds are further predicted to be indirect-gap semiconductors with an energy gap of 1.0–1.5 eV. Besides, the observation of optical properties reveals their significant solar absorption. Notably, this research elucidates the potential of these nitrides for solar energy conversion.