Effect of doping and defects on the electronic properties of MoS 2 /WSe 2 bilayer heterostructure: a first-principles study

This work studies the effect of Nb, Mo, Re dopant, and Se vacancy in WSe on the electronic and optical properties of the MoS /WSe bilayer heterostructure based on first-principles calculations. Our research shows that the MoS /WSe bilayer heterostructure exhibits a type-II band alignment with a vale...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2024-07, Vol.26 (26), p.18402-18407
Main Authors: Wang, Xingliang, Zhao, Guijuan, Lv, Xiurui, Zhao, Mingyang, Wei, Wanting, Liu, Guipeng
Format: Article
Language:English
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Summary:This work studies the effect of Nb, Mo, Re dopant, and Se vacancy in WSe on the electronic and optical properties of the MoS /WSe bilayer heterostructure based on first-principles calculations. Our research shows that the MoS /WSe 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/d4cp01673d