Effect of torsional deformation on electronic structure and optical properties of silicon-doped WS2

Abstract

In this paper, the structural, electrical and optical effects of WS2 doped with silicon atoms after torsional deformation are investigated using first-principles calculations. First-principles calculations for metal disulfide-WS2. The doping of Si atoms gives WS2 a tunable band gap, and the surface state is successfully transformed from a 2.0[Formula: see text]eV band gap to a quasi-metal with a 0.254[Formula: see text]eV band gap, and the change of the doped Si atoms causes a redshift in the absorption peak and a blueshift in the reflection peak. The band gap of WS2 can be effectively adjusted by torsional deformation on the basis of Si-doped atoms in the range 0.254–0.052[Formula: see text]eV. Calculations of optical properties show that Si-doped WS2 with a torsion angle of [Formula: see text] has the lowest light absorption peak and Si-doped WS2 with a torsion angle of [Formula: see text] has the lowest light reflection peak. This paper opens up new possibilities for designing materials on demand.