Design guidelines for two-dimensional transition metal dichalcogenide alloys

TL;DR

This paper systematically analyzes the phase behavior of 2D transition metal dichalcogenide alloys, providing guidelines for their synthesis and targeted property engineering through computational screening and phase stability metrics.

Contribution

It introduces a comprehensive framework for understanding and predicting the phase stability of 2D TMD alloys, extending alloying concepts to nanomaterials.

Findings

Identification of broad chemical trends via Pettifor maps

Benchmarking phase stability with computational screening

Guidelines for synthesizing stable 2D TMD alloys

Abstract

Two-dimensional (2D) materials and Transition Metal Dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor properties for engineering applications, alloying strategies used 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 behaviour of substitutional 2D alloys in the TMD family on both the metal and chalcogenide site. The phase behaviour is quantified in terms of a metastability metric and benchmarked against systematic computational screening of configurational energy landscapes. 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.