YIN Kaihui, ZHU Hongqing, WU Zebang, LUO Lei, TAN Yi, GU Yonghong, YUE Yuanxia, YANG Ying, FENG Qing, JIA Weiyao
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This study investigates the impact of vacancy defects on the optical properties of monolayer tungsten disulfide (WS2) through first-principles simulations employing the plane-wave ultrasoft pseudopotential method within density-functional theory. We calculate the work function, electron density, band structure, density of states, and optical properties for monolayer WS2 with a single sulfur atom vacancy (Vs), two sulfur atom vacancies (Vs2),and a single tungsten atom vacancy (Vw). Our findings reveal that the introduction of these defects decreases both the work function and band gap of monolayer WS2, resulting in a redistribution of surface charges and a diminished capacity for electron binding. Furthermore, the band gap transitions from direct to indirect for all types of defects. In the visible light spectrum, these defects improve the optical properties of monolayer WS2 to varying extents, with Vs2 having the most pronounced effect. Specifically, compared to pristine monolayer WS2, the peak values of the imaginary part of the dielectric function, absorption coefficient, and reflectivity for Vs2 increase by 1.82, 1.47, and 1.48 times, respectively. This study demonstrates that the introduction of defects can enhance the optical performance of monolayer WS2 in the visible light range, thereby providing a theoretical foundation for its application in sensing technologies.