Pettifor Maps of Complex Ternary Two-dimensional Transition Metal Sulphides

TL;DR

This paper introduces Pettifor maps for complex ternary 2D transition metal sulphides, providing a systematic way to analyze phase stability and guide synthesis and computational exploration of these materials.

Contribution

It presents a novel Pettifor map-based approach to analyze phase behavior and metastability in ternary 2D transition metal disulphides, aiding targeted material design.

Findings

Metastability metric effectively predicts phase stability.

Pettifor maps guide synthesis strategies.

Benchmarking against many-body energy landscapes.

Abstract

Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer transistors and solid lubricants. Here we present a systematic analysis of the phase behaviour of substitutional 2D alloys in the Transition Metal Disulphides (TMD) family. The phase behaviour is quantified in terms of a metastability metric and benchmarked against many-body expansion of the energy landscape. We show how the metastability metric can be directly used as starting point for setting up rational search strategies in phase space, thus allowing for targeted further computational prediction and analysis of properties. The results presented here also constitute a useful guideline for synthesis of TMDs binary alloys via a range of synthesis techniques.