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Strain dependence of band gaps and exciton energies in pure and mixed transition-metal dichalcogenides

Citation:

Defo RK, Fang S, Shirodkar SN, Tritsaris GA, Dimoulas A, Kaxiras E. Strain dependence of band gaps and exciton energies in pure and mixed transition-metal dichalcogenides. PHYSICAL REVIEW B. 2016;94 (15).

Date Published:

OCT 27

Abstract:

{{The ability to fabricate 2D device architectures with desired properties, based on stacking of weakly (van der Waals) interacting atomically thin layers, is quickly becoming reality. In order to design ever more complex devices of this type, it is crucial to know the precise strain and composition dependence of the layers' electronic and optical properties. Here, we present a theoretical study of these dependences for monolayers with compositions varying from pure MX2 to the mixed MXY, where M = Mo, W and X