On the polytypism of layered $\textit{MX}_2$ materials
Abstract
We revisit the problem of polytypism in layered materials, with a view to reinterpreting the phase space accessible to this family. Our starting point is to develop a simple, constructive and compact label for the most commonly observed stacking arrangements that is similar to the Glazer notation used to label tilt systems in perovskites. The key advantage of this label in the context of systems is that it contains sufficient information to generate the corresponding stacking sequences uniquely. Using a related approach, we generate a Cartesian representation of the phase space containing all possible polytypes, with the most common structures appearing as limiting cases. We argue that variation in (e.g. composition, or temperature, or pressure) may allow navigation of this phase space along continuous paths. This interpretation is shown to be consistent with the structural evolution of stacking-faulted systems as a function of temperature and composition. Our study highlights the potential for controlling composition/structure/property relationships amongst layered materials in ways that might not previously have been obvious.
Keywords
Cite
@article{arxiv.2302.01016,
title = {On the polytypism of layered $\textit{MX}_2$ materials},
author = {Emma H. Wolpert and Simon J. Cassidy and Andrew L. Goodwin},
journal= {arXiv preprint arXiv:2302.01016},
year = {2023}
}