Pettifor maps of complex ternary two-dimensional transition metal sulfides

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 Disulfides (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.

Automated summary

Alloying is a strategy to tune the properties of compounds, and it can also be applied to 2D materials in nanotechnology. This paper analyzes the phase behavior of 2D alloys in the TMD family, quantifies it using a metastability metric, and provides a guideline for synthesis of TMD binary alloys.