Electronic theoretical study on the influence of shear deformation on the electronic structure and optical properties of Li absorbed silicene

摘要

Based on the density functional theory, the influence of shear deformation on the electronic structure and optical properties of Li absorbed silicene system is studied by using the first-principles calculations. In the current research scope, it was found that after silicene adsorbs Li atoms, the silicene around the Li atoms has different degrees of distortion, and the band gap of the silicene increases. The calculation of binding energy shows that the shear deformation has little effect on the structural stability of Li absorbed silicene system. After intrinsic silicene shear deformation, the band gap increases with the increase of shear deformation. The band gap of Li absorbed silicene system decreases with the increase of shear deformation. The shear deformation causes the maximum absorption peak and the maximum reflection peak of the adsorption system to red shift. (C) 2020 Elsevier B.V. All rights reserved.