Equilibrium phase diagrams of isostructural and heterostructural two-dimensional alloys from first principles.

ABSTRACT: Alloying is a successful strategy for tuning the phases and properties of two-dimensional (2D) transition metal dichalcogenides (TMDCs). To accelerate the synthesis of TMDC alloys, we present a method for generating temperature-composition equilibrium phase diagrams by combining first-principles total-energy calculations with thermodynamic solution models. This method is applied to three representative 2D TMDC alloys: an isostructural alloy, MoS_2(1-x)Te_2x , and two heterostructural alloys, Mo_1-x W _x Te₂ and WS_2(1-x)Te_2x . Using density-functional theory and special quasi-random structures, we show that the mixing enthalpy of these binary alloys can be reliably represented

SUBMITTER: Cavin J 

PROVIDER: S-EPMC9010766 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature