Abstract:The effects of shear deformation on the electronic structure and optical properties of intrinsic arsenene and arsenene adsorbed Li are investigated using a first‐principles approach. Shear deformation can transform the band gap of intrinsic arsenene from indirect‐direct‐indirect. After the adsorption of Li atoms by arsenene, it transforms from semiconductor to metal with a very obvious hybridization between the 2s orbital of Li and the 4p orbital of As. With the increase of shear deformation, the charge transf… Show more
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