First-Principles Study on the Effect of Strain on Single-Layer Molybdenum Disulfide.
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.
['Chong|Chen|C|', 'Liu|Hongxia|H|0000-0003-4547-0666', 'Wang|Shulong|S|0000-0002-8560-2478', 'Yang|Kun|K|']
energy band compressive strain molybdenum disulfide (MoS2) tensile strain