Electronic and optical properties of silicene on GaAs(111) with hydrogen intercalation: a first-principles study

In this paper, we investigated the electronic and optical properties of silicene on GaAs(111) substrates (silicene/HGaAs) on the basis of first-principles density functional theory. The hydrogen intercalation introduced substantially weakened the interaction between silicene and the GaAs(111) substrate and induced considerable bandgaps in silicene/HGaAs heterostructures. The effects of the interlayer spacing (L) between silicene and the substrate, silicene buckling height (h), biaxial strain (ε), and external electric field (F) on the electronic properties were also considered. Our results showed that the electronic properties of silicene/HGaAs heterostructures could be controlled by adjusting L and h and applying ε and an external F. Silicene/HGaAs heterostructures possessed the typical optical absorption properties of freestanding silicene and had high absorption coefficients. Besides, some strong peaks of absorption spectra and energy loss spectra existed in the ultraviolet light region, which showed that silicene/HGaAs heterostructures had evident enhancement in the ultraviolet light region. Results laid a theoretical foundation for the study of the electronic and optical properties and applications of silicene on semiconductor substrate devices.