Influence of chalcogen composition on the structural transition and on the electronic and optical properties of the monolayer titanium trichalcogenide ordered alloys

Abstract

Based on first-principles spin-polarized density functional theory, we investigate the effects of chalcogen composition on the structural, electronic, and optical properties of monolayer (where X and X′ = S, Se, Te) ordered alloys with values of x of 0, 0.167, 0.333, 0.500, 0.667, 0.833, and 1.