Journal
PHYSICAL REVIEW B
Volume 89, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.89.205311
Keywords
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Funding
- DARPA
- Navy-NICOP
- European Research Council (ERC) [247062]
- Swedish Research Council (VR)
- SSF
- Knut and Alice Wallenberg Foundation
- GENCI-CCRT/CINES [x2014085106]
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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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