First-principles study of the influence of torsional deformation on the electronic structure and optical properties of B absorbed silicene.

Silicene has very good electronic properties and has important applications in the field of microelectronics. The effects of torsional deformation on the structural, electronic and optical properties of B absorbed silicene system are studied by using density functional theory based on the first-principles. The binding energy of the adsorption system under different torsion angles was calculated, and the stability of the system was analyzed. After analyzing the energy band structure, it is found that the band gap of silicene can be adjusted by changing the twist angle. The twist angle affects the amount of electron transfer that occurs between the B-Si bonds. The optical properties of the torsion-adsorption system were studied, including dielectric function, absorption coefficient and reflectivity. The distortion has obvious effects on the absorption spectrum and reflection spectrum, and improves the light transmittance of silicene. [ABSTRACT FROM AUTHOR]