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Tunable bandgap and vacancy defects in GaSe/SnSe van der Waals heterostructure

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Abstract

Herein, GaSe/SnSe van der Waals heterostructure is established based on first-principles calculations of density functional theory (DFT). And the changes of band structure, bandgap, density of states, electronic density difference, and optical properties of GaSe/SnSe heterostructure before and after the introduction of Ga, Sa1, Sn, and Se2 vacancies are systematically studied. The results show that GaSe/SnSe heterostructures and four vacancy heterostructures can exist stably. The band structure of GaSe/SnSe heterostructure changes greatly with the introduction of vacancy. When Ga vacancy is introduced, the GaSe monolayer and GaSe/SnSe heterostructure exhibit obvious metal properties. In addition, the introduction of vacancies makes GaSe/SnSe heterostructures available for ultraviolet and visible light absorption and conversion. The introduction of vacancies in GaSe/SnSe heterostructures provides a feasible strategy for adjusting the photoelectric properties of two-dimensional photoelectric nanodevices. It has good potential and broad application prospects in infrared light conversion and detection.

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  1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, China

    Xiao Zhang, Jintao Li & Xiaolong Zhou

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Zhang, X., Li, J. & Zhou, X. Tunable bandgap and vacancy defects in GaSe/SnSe van der Waals heterostructure. Journal of Materials Research 36, 4927–4937 (2021). https://doi.org/10.1557/s43578-021-00430-z

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