Prediction of Zn2(V, Nb, Ta)N3 Monolayers for Optoelectronic Applications

Abstract

A new family of ternary nitride materials, Zn2(V, Nb, Ta)N3 monolayers, is predicted. A fabrication mechanism of the Zn2(V, Nb, Ta)N3 monolayers is proposed based on the chemical vapor deposition approach used for their bulk counterparts. The calculations show that these monolayers are thermodynamically and environmentally stable and that the Zn2VN3 monolayer is the most stable and the easiest to synthesize. The Zn2VN3 monolayer also has the highest strength and elasticity. The Zn2(V, Nb, Ta)N3 monolayers are semiconductors with nearly equal direct and indirect band gaps. Considering optoelectronic properties, the predicted monolayers are transparent to the visible light and provide shielding in the ultraviolet region. Thus, the predicted Zn2(V, Nb, Ta)N3 monolayers are promising for applications in LED devices and as blocking layers in tandem solar cells.