High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment
Journal article, 2022
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been thoroughly investigated previously, the fundamental understanding of critical temperatures, phase diagrams, and band edge alignment is still incomplete. Based on first-principles calculations and alloy cluster expansions, we compute the phase diagrams of 72 TMD monolayer alloys and classify the mixing behavior. We show that ordered phases in general are absent at room temperature but that there exist some alloys that have a stable Janus phase at room temperature. Furthermore, for a subset of these alloys, we quantify the band edge bowing and show that the band edge positions for the mixing alloys can be continuously tuned in the range set by the boundary phases.
Author
Christopher Linderälv
Chalmers, Physics, Condensed Matter and Materials Theory
Magnus Rahm
Chalmers, Physics, Condensed Matter and Materials Theory
Paul Erhart
Chalmers, Physics, Condensed Matter and Materials Theory
Chemistry of Materials
0897-4756 (ISSN) 1520-5002 (eISSN)
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Areas of Advance
Nanoscience and Nanotechnology
Materials Science
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
Subject Categories
Other Physics Topics
Other Materials Engineering
Metallurgy and Metallic Materials
Condensed Matter Physics
DOI
10.1021/acs.chemmater.2c01176
Related datasets
Data and code for "High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment" [dataset]
DOI: 10.5281/zenodo.5831086