Nanomaterials (Nov 2021)

First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide

  • Chen Chong,
  • Hongxia Liu,
  • Shulong Wang,
  • Kun Yang

DOI
https://doi.org/10.3390/nano11113127
Journal volume & issue
Vol. 11, no. 11
p. 3127

Abstract

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By adopting the first-principles plane wave pseudopotential method based on density functional theory, the electronic structure properties of single-layer MoS2 (molybdenum disulfide) crystals under biaxial strain are studied. The calculation results in this paper show that when a small strain is applied to a single-layer MoS2, its band structure changes from a direct band gap to an indirect band gap. As the strain increases, the energy band still maintains the characteristics of the indirect band gap, and the band gap shows a linear downward trend. Through further analysis of the density of states, sub-orbital density of states, thermodynamic parameters and Raman spectroscopy, it revealed the variation of single-layer MoS2 with strain. This provides a theoretical basis for realizing the strain regulation of MoS2.

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