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.
Item Usage Stats
MetadataShow full item record
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
Showing items related by title, author, creator and subject.
Çamurlu, H. E.; Akarsu, E.; Arslan, O.; Mathur, S. (Pergamon Press, 2016)Glass coatings composed of SiO2-K2O-Li2O, containing non-modified and fluorosilane modified hexagonal boron nitride (hBN) nanoparticles, were prepared on stainless steel plates through sol-gel spin-coating method. Coatings ...
Synthesis of blue-shifted luminescent colloidal GaN nanocrystals through femtosecond pulsed laser ablation in organic solution Demirel, A.; Öztaş T.; Kurşungöz, C.; Yılmaz, İ.; Ortaç, B. (Springer Netherlands, 2016-05)We demonstrate the synthesis of GaN nanocrystals (NCs) with the sizes of less than the doubled exciton Bohr radius leading quantum confinement effects via a single-step technique. The generation of colloidal GaN nanoparticles ...
Hajian, H.; Ghobadi, A.; Dereshgi, S. A.; Butun, B.; Özbay, Ekmel (Optical Society of America, 2017)We theoretically investigate mid-infrared electromagnetic wave propagation in multilayered graphene-hexagonal boron nitride (hBN) metamaterials. Hexagonal boron nitride is a natural hyperbolic material that supports highly ...