Abstract
ABSTRACTMolybdenum disulfide (MoS2) is a common two-dimensional semiconductor that has been highly studied as an emerging material for catalysis and electronics. The most common material defects in MoS2 are sulfur vacancies. In order to reveal the nature of the trapped states induced by sulfur vacancies, we perform Density Functional Theory (DFT) combined with quantum dynamics calculations. According to our model, we find that the sulfur vacancies create trap states in the original band gap of monolayer MoS2 that disrupt charge transmission through the monolayer. In addition, we did not find any resonance states among the shallow states in the conduction band continuum.
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