Band Gap Engineering of Twisted Bilayer MoS2 Sheets

Abstract

Density functional theory (DFT) calculations were performed to predict the modulation of band gap by twisting bilayer MoS2 sheets with different rotation angles. The electronic band structure results show that the rotations can make bilayer MoS2 sheets change from semiconducting to metallic. The band gap decreases from 1.24eV to 0.06eV. These results would open up possibilities for its applications in nanoelectronic devices simply by tuning band gaps of MoS2 with rotation angles.