Journal of Materials Science

, Volume 53, Issue 12, pp 9064–9075 | Cite as

Density functional theory study of electronic structure of defects and the role on the strain relaxation behavior of MoS2 bilayer structures

  • Jin Wang
  • Avinash M. Dongare


Recent capability of chemical vapor deposition (CVD) to grow large-area and high-quality monolayer and few-layered molybdenum disulfide (MoS2) structures renders intrinsic defects such as vacancies that alter the electronic properties of these structures. As a result, density functional theory (DFT) calculations are carried out to investigate the electronic structure of various types of CVD-grown vacancy defects and the role on the strain relaxation behavior of bilayer MoS2. DFT calculations suggest that additional charge states are activated in the gap between the valence band and conduction band for the atoms neighboring the defects in the layer and in the layer above the defects. In addition, the DFT results indicate that the presence of local defects lower energy barriers for strain relaxation of bilayer MoS2 attributed to sliding between the layers. These results demonstrate the modifications of the electronic properties of 2D structures and the strain due to the presence of defects.


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Conflict of interest

There are no conflicts of interest.

Supplementary material

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Supplementary material 1 (DOCX 2289 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of Materials Science and Engineering, Institute of Materials ScienceUniversity of ConnecticutStorrsUSA

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