Yelgel, C.Yelgel, Ö. C.Gülseren, O.2018-04-122018-04-1220170021-8979http://hdl.handle.net/11693/37220In 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.EnglishBoron nitrideCalculationsElectronic propertiesEnergy gapHeterojunctionsMonolayersNitridesVan der Waals forcesConduction-band minimumFirst-principles calculationHexagonal boron nitrideHexagonal boron nitride (h-BN)Interlayer distanceStructural and electronic propertiesThermodynamically stableValence-band maximumsDensity functional theoryArticle10.1063/1.4998522