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

Abstract

Single atom decoration can modify the electronic properties, making TaSi2N4 suitable for spintronics and turning VSi2N4 into a half-metal semiconductor. These findings have potential applications in advanced electronic devices.

Tunable structural phases and electronic properties of group V MSi2N4 (M = V, Nb, Ta) nanosheets via surface hydrogenation: a first-principles study

“…This is superior to other functional groups like F, N and O, which either destroy the structural integrity of the system or have a much weaker binding strength. 54,55 Thus, similar to the case of hydrogenated graphene, 56 when these MSi 2 N 4 nanosheets are exposed to hydrogen plasma surroundings, highly H-covered surfaces will be formed. Following previous studies on hydrogenated graphene and TMDs, 45,46 we mainly pay attention to the semi-and fully-hydrogenated MSi 2 N 4 nanosheets, i.e.…”