Density functional theory study on the electronic structure and optical properties of Li absorbed borophene

Abstract

The effects of bend angle on the stability, electronic structure and optical properties of Li-absorbed borophene system are studied by using density functional theory based on the first principles. The structure of borophene did not change significantly after adsorption of a Li atom, and the planar structure of borophene was not destroyed. Bending deformation affects the stability of the adsorption system and reduces the binding energy of the adsorption system. The adsorption of Li atoms obviously changes the energy band structure of borophene, and more impurity levels appear in the conduction band. The 2s orbital of Li and the 3p orbital of B are obviously hybridised. A charge transfer occurs between Li atoms and borophene. As the deformation increases, the amount of charge transfer increases. The bending angle affects the size of the absorption peak and reflection peak of the adsorption system.