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

• Published in: Physical chemistry chemical physics : PCCP 2024-07, Vol.26 (26), p.1842-1847
• Main Authors: Wang, Xingliang, Zhao, Guijuan, Lv, Xiurui, Zhao, Mingyang, Wei, Wanting, Liu, Guipeng
• Format: Article
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d4cp01673d

This work studies the effect of Nb, Mo, Re dopant, and Se vacancy in WSe 2 on the electronic and optical properties of the MoS 2 /WSe 2 bilayer heterostructure based on first-principles calculations. Our research shows that the MoS 2 /WSe 2 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. By using first principles calculations, we theoretically investigate the effect of doping and defects on the electronic properties of MoS 2 /WSe 2 bilayer van der Waals heterostructure.