Effect of adsorption h-BN nano layer on the electronic and structural properties of WS2 monolayer by using first-principles study

Document Type : Full length research Paper

Authors

1 Department of Physics, College of Sciences, Yasouj University, Yasouj 75914-353, Iran

2 Yasuj university, Yasuj, Iran

3 Department of Physics, college of sciences, Shahid Chamran University of Ahvaz, Ahvaz, Iran

4 null

Abstract

The adsorption of h-BN monolayer on WS2 nano sheet was studied in the framework of density functional theory using Quantum ESPRESSO package. First-principle calculations with different exchange-correlation functionals including LDA, GGA, semi-empirical and ab-initio van der Waals in the forms of DFT-D2, vdW-DF2B86R and vdW-DF2 have been performed to evaluate the performance of different functionals in describing bonding mechanism, adsorption energy and interlayer distance of WS2 monolayer on h-BN layer. In order to include the van der Waals (vdW) interactions in our calculations, we used the DFT-D2 and vdW methods and found the vdW-DF2B86R seems to be the most qualified approach. Both vdW and semi-empirical methods predict 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 and density of states of WS2 and h-BN heterolayers by vdW-DF2B86R functional. Based on our calculations, WS2/h-BN heterostructure show a direct band gap at the K-point, which has been experimentally observed.

Keywords

References

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Journal of Research on Many-body Systems
Volume 8, Issue 19
March 2019
Pages 47-57

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History

  • Receive Date: 25 October 2017
  • Revise Date: 21 July 2018
  • Accept Date: 22 October 2018

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