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Twisted MX2/MoS2 heterobilayers: Effect of van der Waals interaction on the electronic structure

Abstract

A comprehensive first-principles study of the electronic properties of twisted 2D transition metal dichalcogenide (TMDC) heterobilayers MX2/MoS2 (M = Mo, Cr, W; X = S, Se) with different rotation angles is performed. The van der Waals (vdW) interaction is found to play an important role on the electronic structure of the two-dimensional (2D) TMDC heterobilayers. Compare to non-twisted heterobilayers, the interlayer distance of twisted heterobilayers increases appreciably, thereby changing the vdW interaction of the heterobilayers as well as the electronic structure of the MX2/MoS2 system. As a result, for CrSe2/MoS2 and MoSe2/MoS2 systems, the indirect bandgap (Г-K) exhibits notable enlargement (about 0.1 eV), leading to the indirect-to-direct transition. For twisting angle between 13.2° and 46.8°, the interlayer distance is nearly a constant for the mismatched lattices over the entire sample, resulting in nearly the same electronic structure. With even considering the spin-orbit coupling (SOC) effect, the indirect-to-direct transition is still predicted to occur in the WS2/MoS2 heterobilayer due to the large spin-orbit splitting.

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Publication details

The article was accepted on 10 Nov 2017 and first published on 14 Nov 2017


Article type: Paper
DOI: 10.1039/C7NR07746G
Citation: Nanoscale, 2017, Accepted Manuscript
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    Twisted MX2/MoS2 heterobilayers: Effect of van der Waals interaction on the electronic structure

    N. Lu, H. Guo, Z. Zhuo, L. Wang, X. Wu and X. C. Zeng, Nanoscale, 2017, Accepted Manuscript , DOI: 10.1039/C7NR07746G

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