Structural and electronic properties of MoS2, WS2, and WS2/MoS2 heterostructures encapsulated with hexagonal boron nitride monolayers

Date
2017
Authors
Yelgel, C.
Yelgel, Ö. C.
Gülseren, O.
Advisor
Instructor
Source Title
Journal of Applied Physics
Print ISSN
0021-8979
Electronic ISSN
Publisher
American Institute of Physics Inc.
Volume
122
Issue
6
Pages
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
Abstract

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.

Course
Other identifiers
Book Title
Keywords
Boron nitride, Calculations, Electronic properties, Energy gap, Heterojunctions, Monolayers, Nitrides, Van der Waals forces, Conduction-band minimum, First-principles calculation, Hexagonal boron nitride, Hexagonal boron nitride (h-BN), Interlayer distance, Structural and electronic properties, Thermodynamically stable, Valence-band maximums, Density functional theory
Citation
Published Version (Please cite this version)