Two-Dimensional Transition Metal Dichalcogenide Alloys: Stability and Electronic Properties

Abstract

Using density-functional theory calculations, we study the stability and electronic properties of single layers of mixed transition metal dichalcogenides (TMDs), such as MoS2xSe2(1-x), which can be referred to as two-dimensional (2D) random alloys. We demonstrate that mixed MoS2/MoSe2/MoTe2 compounds are thermodynamically stable at room temperature, so that such materials can be manufactured using chemical-vapor deposition technique or exfoliated from the bulk mixed materials. By applying the effective band structure approach, we further study the electronic structure of the mixed 2D compounds and show that general features of the band structures are similar to those of their binary constituents. The direct gap in these materials can continuously be tuned, pointing toward possible applications of 2D TMD alloys in photonics.