Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys

Abstract

Two-dimensional (2D) materials and transition metal dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor their properties for engineering applications, alloying strategies─used successfully for bulk metals in the last century─need to be extended to this novel class of materials. Here we present a systematic analysis of the phase behavior of substitutional 2D alloys in the TMD family on both the metal and the chalcogenide site. The phase behavior is quantified in terms of a metastability metric and benchmarked against systematic computational screening of configurational energy landscapes from First-Principles. The resulting Pettifor maps can be used to identify broad trends across chemical spaces and as starting point for setting up rational search strategies in phase space, thus allowing for targeted computational analysis of properties on likely thermodynamically stable compounds. The results presented here also constitute a useful guideline for synthesis of binary metal 2D TMDs alloys via a range of synthesis techniques.