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DS: Fachverband Dünne Schichten

DS 19: 2D semiconductors and van der Waals heterostructures IV (joint session HL/DS/O)

DS 19.8: Vortrag

Dienstag, 17. März 2020, 15:45–16:00, POT 81

Structural and electronic properties of twisted MoS₂ bilayers — •Somepalli Venkateswarlu, Andreas Honecker, and Guy Trambly de Laissardière — Laboratoire de Physique Théorique et Modélisation, CNRS (UMR 8089), Université de Cergy-Pontoise, France

Vertically stacked transition metal dichalcogenides of multilayer structures have gained increasing attention because of their fascinating features in electronics and optical properties [1]. We performed calculations of structural and electronic properties of nontwisted and twisted MoS₂ bilayers using first-principle calculations [ABINIT][2] and the tight-binding (TB) method. Our results reveal significant differences in the band structures of twisted and nontwisted ones: the appearance of a crossover between direct and indirect band gap, gap variation, and atomic relaxations. For rather large angles, the band structures are very similar for different rotation angles [3]. For the smallest angles, TB calculations predict some flat bands in the valence band and conduction band. As in twisted bilayer graphene, the corresponding states are localized in the AA stacking region of the Moiré pattern.

• [1] E. S. Kadantsev, P. Hawrylak, Solid State Comm. 152, 909 (2012).
• [2] X. Gonze et al., Comp. Mat. Sci. 25, 478 (2002). https://www.abinit.org.
• [3] Z. Wang et al., J. Phys. Chem. C 119, 4752 (2015).