Structural and thermodynamic properties of quasi-2D MoW(S, Se, Te)monolayer alloys: a statistical first principle study.

In this work, we report anstudy of the structural and thermodynamic properties of two-dimensional transition-metal dichalcogenides (2D-TMDC) alloys, MoW(S, Se, Te), using the cluster expansion framework to compute the Helmholtz free energy of alloys as a function of alloy composition and temperature, in the framework of the generalized quasi-chemical approximation. We consider alloying only on the metal sublayer. Our results indicate a weak dependence of the structural properties (lattice constants, nearest-neighbor bond lengths, and layer width) on the alloy composition (i.