Structural and electronic properties of MoS2, WS2, and WS2/MoS2 heterostructures encapsulated with hexagonal boron nitride monolayers
Yelgel, Ö. C.
Journal of Applied Physics
American Institute of Physics Inc.
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In this study, we investigate the structural and electronic properties of MoS2, WS2, and WS2/MoS2 structures encapsulated within hexagonal boron nitride (h-BN) monolayers with first-principles calculations based on density functional theory by using the recently developed non-local van der Waals density functional (rvv10). We find that the heterostructures are thermodynamically stable with the interlayer distance ranging from 3.425 Å to 3.625 Å implying van der Waals type interaction between the layers. Except for the WS2/h-BN heterostructure which exhibits direct band gap character with the value of 1.920 eV at the K point, all proposed heterostructures show indirect band gap behavior from the valence band maximum at the Γ point to the conduction band minimum at the K point with values varying from 0.907 eV to 1.710 eV. More importantly, it is found that h-BN is an excellent candidate for the protection of intrinsic properties of MoS2, WS2, and WS2/MoS2 structures.
Van der Waals forces
Hexagonal boron nitride
Hexagonal boron nitride (h-BN)
Structural and electronic properties
Density functional theory
Published Version (Please cite this version)https://doi.org/10.1063/1.4998522
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