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The density functional theory calculations are performed on the structural and electronic properties of the MoS2/BN van der Waals heterostructure under an external electric field (E-field). Our results reveal that the MoS2/BN van der Waals heterostructure has a direct band gap of 1.81 eV in the raw, and electrons prefer to transfer from MoS2 to BN due to the deeper potential of BN monolayer. Moreover, by applying an E-field, ranging from –0.40 to +0.50 V/Å, the band gap decreases from 1.81 eV to zero, which is linked to the direction and strength of the E-field. Through partial density of states plots, it is revealed that d and p orbitals of Mo, S, B, and N atoms are responsible for the significant variations of the band gap. These obtained results predict that the tunable band gap of the MoS2/BN van der Waals heterostructure carries potential applications for nanoelectronic and spintronic devices.

Tunable Band Gap of MoS2/BN van der Waals Heterostructures under an External Electric Field

Tunable Band Gap of MoS₂/BN van der Waals Heterostructures under an External Electric Field