Tunable Band Gap of MoS2/BN van der Waals Heterostructures under an External Electric Field |
| M. Luoa, B. Yua, Y.H. Shenb
aDepartment of Physics, Shanghai Polytechnic University, No. 2360, Jinhai Road, Pudong New District, Shanghai 201209, China bKey Laboratory of Polar Materials and Devices, East China Normal University, Shanghai 200241, China |
| Received: February 25, 2018; in final form January 28, 2019 |
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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. |
DOI:10.12693/APhysPolA.135.391 PACS numbers: 68.65.Ac, 73.20.At, 74.20.Pq |