Materials Science and Nanotechnology

First principles study of the 2D Mo(S1-XTeX)₂ TMD alloy: in bulk; Adsorbed on an Alterminated Sapphire; Between Layers of Graphene; on Graphite; and on GaN

Webinar on 6^th World Congress on Nanomaterials
January 13, 2022 | Webinar

Benjamin Burton

National Institute of Standards and Technology (NIST), USA

Posters & Accepted Abstracts : Mater Sci Nanotechnol

Abstract:

First principles based computational studies were performed for dichalcogenide alloys, mostly Mo(S,Te)2, in bulk, adsorbed on Al-terminated sapphire, on graphite, and on GaN, and sandwiched between two layers of graphene. In bulk, predicted phase relations for Mo(S,Te)2 and W(S,Te)2 are dominated by phase separation, but when the Mo(S,Te)2 alloy is in contact with sapphire, graphite, graphene, or GaN predicted phase relations are dominated by S:Te-ordering. The results of First Principles Phase Diagram (FPPD) calculations, binding energy calculations, and predicted band-gap variations, as functions of bulk composition, will be presented.

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