Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure
| Autor: | S.F. Taghizadeh, Peiman Amiri, Zahra Ghasemi majd |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Ab initio Heterojunction 02 engineering and technology Surfaces and Interfaces Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Surfaces Coatings and Films symbols.namesake chemistry.chemical_compound chemistry Chemical physics Boron nitride 0103 physical sciences Monolayer Materials Chemistry symbols Direct and indirect band gaps Density functional theory van der Waals force 010306 general physics 0210 nano-technology |
| Zdroj: | Surface Science. :13-18 |
| ISSN: | 0039-6028 |
| DOI: | 10.1016/j.susc.2018.03.001 |
| Popis: | First-principle calculations with different exchange-correlation functionals, including LDA, GGA, semi-empirical and ab-initio van der Waals in the forms of vdW-DF2B86R and vdW-DF2 were performed to evaluate the performance of different functionals in describing the bonding mechanism, adsorption energy and interlayer distance of WS2 monolayer on and between h-BN layers. The finding was that the vdW-DF2B86R seems to be the approach best lending itself to this purpose. In order to include the van der Waals (vdW) interactions in our calculations, we used the DFT-D2 and vdW methods, which gave rise to a physical adsorption with no net charge transfer between the WS2 layer and the corresponding substrates. In addition, we investigated the electronic and structural properties of WS2 and h-BN heterolayers, using vdW-DF2B86R functional. Based on density functional theory calculations, WS2 on and between h-BN layers showed a direct band gap at the K-point, which was experimentally observed. |
| Databáze: | OpenAIRE |
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