Electronic structure and optical spectra of MSi2N4 (M = Mo, Ta, V) materials with single-atom decoration: a first-principles study

Abstract

MoSi₂N₄ has outstanding potential for applications in electronics, spintronics, and semiconducting fabrication. This attractive scenario can be attributed to its remarkable electronic properties. In this study, we investigate the electronic structure and optical spectra of the MSi₂N₄ (M = Mo, Ta, and V) materials with single atom (H, N, and O) decoration using first-principles calculations. Pristine MoSi₂N₄ and VSi₂N₄ are semiconductors, and TaSi₂N₄ shows the half-metal properties. Decorating MoSi₂N₄ with single hydrogen and nitrogen atoms induces a magnetic moment. Single oxygen decorated TaSi₂N₄ does not change its intrinsic electronic properties, which is suitable for spintronic applications. On top of that, the semiconductor VSi₂N₄ can be turned into a half-metal via single hydrogen atom decoration. The absorption spectra demonstrate an enhancement in optical absorption for VSi₂N₄ after the decoration with a single nitrogen atom. Single atom decoration is one of the effective methods of tailoring the electronic properties of the two-dimensional MoSi₂N₄ family. Our findings can accelerate the development of the advanced electronic devices.