Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene

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 transfer increases and has a good modulation of the absorption coefficient and reflectivity. The adsorption of multiple Li atoms makes the dielectric constant of arsenene more sensitive to low energy spectra and increases the imaginary part of the photoconductivity, which increases the refractive index and decreases the extinction coefficient to some extent.