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

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Abstract

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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Authors and Affiliations

  1. Department of Materials Science and Engineering, Institute of Materials Science, University of Connecticut, Storrs, CT, 06269, USA

    Jin Wang & Avinash M. Dongare

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  1. Jin Wang
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  2. Avinash M. Dongare
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Correspondence to Avinash M. Dongare.

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Wang, J., Dongare, A.M. Density functional theory study of electronic structure of defects and the role on the strain relaxation behavior of MoS2 bilayer structures. J Mater Sci 53, 9064–9075 (2018). https://doi.org/10.1007/s10853-018-2220-9

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  • DOI: https://doi.org/10.1007/s10853-018-2220-9

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