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Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
Effect of doping and defects on the electronic properties of MoS2/WSe2 bilayer heterostructure: a first-principles
Xingliang Wang1, Guijuan Zhao1, Xiurui Lv1
1School of Physical Science and Technology, Lanzhou University, Lanzhou 730000, China. zhaogj@lzu.edu.cn.
Abstract:
This work studies the effect of Nb, Mo, Re dopant, and Se vacancy in WSe2 on the electronic and optical properties of the MoS2/WSe2 bilayer heterostructure based on first-principles calculations. Our research shows that the MoS2/WSe2 bilayer heterostructure exhibits a type-II band alignment with a valence band offset (VBO) of 1.07 eV and a conduction band offset (CBO) of 1.00 eV. It also shows that different dopants or defects can considerably modulate the energy band alignment and interlayer charge transfer of the heterostructure. Owing to the orbital hybridization of the dopant atoms with other atoms and the consequent enhancement of the coupling between the two structural layers, a transition of the band alignment from type-II to type-I is realized with the Re dopant. The effect of doping and defects on the electronic properties of heterojunctions contributes to applications in high-performance optoelectronic devices.
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