Abstract:We present here a small review on our exhaustive theoretical study of point defects in a MoS 2 monolayer. Using Density Functional Theory (DFT), we characterize structurally and electronically different kinds of defects based on S and Mo vacancies, as well as their antisites. In combination with a Keldysh-Green formalism, we model the corresponding Scanning Tunneling Microscopy (STM) images. Also, we determine the forces to be compared with Atomic Force Microscopy (AFM) measurements, and explore the possibilit… Show more
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