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Surface decoration is a convenient and effective way to tune the properties of two dimensional (2D) materials. Here we performed a first-principles study of the functionalization of MoS2 monolayer by halogen atoms (F, Cl, Br and I). The adsorption of halogen monomer, halogen dimer on MoS2 monolayer, and the halogenation of one side of MoS2 were studied. Halogen monomers can adsorb stably on MoS2 inducing...
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