2D/3D heterostructure have attracted considerable attention within the scientific community due to their superior electronic properties and extensive spectral absorption capabilities. However, structural defect is inevitably introduced during the synthesis of 2D materials, which can significantly alter their intrinsic physical properties. Hence, 2D/3D semiconductor heterostructure composed of monolayers of WSe2 and GaN are constructed using first-principles calculations in this study. The impact of vacancy defect on the geometrical, electronic, and optical properties of the WSe2/GaN heterostructure is then systematically explored. The electronic property reveals that the introduction of impurity levels by vacancy defect, as well as interlayer surface-suspended bonds, results in a reduced band gap. This modification enhances the transfer ability of electrons from the valence band to the conduction band. Optical characterization demonstrates that the heterostructure formed by WSe2 and GaN exhibits a broad absorption spectrum, spanning from the visible to ultraviolet region, indicating a dual-wavelength photoresponse. Furthermore, regarding absorption coefficient and reflectivity, the heterostructure containing vacancy defect displays superior optical performance compared to the pristine heterostructure across both the visible and ultraviolet regions. The electronic and optical properties of the heterostructure can be tuned through the introduction of vacancy defects. These theoretical findings are anticipated to offer a foundational framework for the design of ultraviolet photodetectors utilizing WSe2/GaN heterostructure.
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