Electrically tunable band gap of the 1T-MoS2 based heterostructure: A first-principles calculation

Abstract

First-principles density functional theory (DFT) calculations are performed on the structural and electronic properties of the 1T-MoS2/BN van der Waals (vdW) heterostructures under an external electric field (E-field). Our results reveal that the 1T-MoS2/BN vdW heterostructure has a direct band gap of 0.39 eV in the raw. The results also imply that electrons are likely to transfer from MoS2 to BN monolayer due to the deeper potential of BN monolayer. It is also observed that, by applying an E-field, ranging from 0.0 to +0.50 V/Å, the band gap decreases from 0.39 eV to zero. Through partial density of states (PDOS) plots, it is revealed that, d and p orbitals of Mo, S, B, and N atoms are responsible for the significant variations of band gap. These obtained results predict that, the electric field tunable band gap of the 1T-MoS2/BN vdW heterostructures carries potential applications for nanoelectronics and spintronic device applications.