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Electronic structure of two-dimensional transition metal dichalcogenide bilayers from ab initio theory

Abstract : By means of first-principles GW calculations, we have studied the electronic structure properties of MX2 (M = Mo, W; X = S, Se, Te) bilayers, including hybrid structures of MX2 building blocks. The effect of spin-orbit coupling on the electronic structure and the effect of van der Waals interaction on the geometry were taken into account. All the homogeneous bilayers are identified as indirect band-gap materials, with an increase of the band gap when Mo is changed to W, and a decrease of the band gap when the atomic number of X is increased. The same behavior is also observed for hybrid bilayers with common chalcogen atoms, while bilayers with common metal atoms have a direct band gap. Finally, it is shown that due to their particular band alignment, some heterobilayers enable electron-hole separation, which is of interest for solar cell applications.
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https://hal.univ-lorraine.fr/hal-01521186
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Submitted on : Thursday, May 11, 2017 - 3:29:21 PM
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L. Debbichi, O. Eriksson, Sébastien Lebègue. Electronic structure of two-dimensional transition metal dichalcogenide bilayers from ab initio theory. Physical Review B: Condensed Matter and Materials Physics, American Physical Society, 2014, 89 (20), ⟨10.1103/PhysRevB.89.205311⟩. ⟨hal-01521186⟩

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