Density functional theory study on the electronic and optical properties of full-hydrogenated stanene

Abstract

The lack of a bandgap in stanene severely limits its outstanding characteristics in optoelectronic devices. Using first-principles calculations, we systematically investigate the effects of full hydrogenation and shear deformation on the electronic structure and optical properties of stanene. Hydrogenation exerts a remarkable impact on electronic structure of stanene, enabling surface state transition from quasi-metallic to semiconducting. Shear degrades the structural stability of full-hydrogenated stanene (FHstanene). FHstanene exhibits a tunable bandgap of 1.327[Formula: see text]eV, which can be further reduced to 0.719[Formula: see text]eV through shear deformation. The presence of spin-orbit coupling (SOC) induces band splitting in FHstanene. The maximum optical absorption of FHstanene occurs at 291[Formula: see text]nm, while the reflectance peak is observed at 449[Formula: see text]nm. The variation in bandgap due to deformation results in a redshift in the absorption coefficient and reflectance, and shear deformation increases the reflectance of FHstanene. These findings broaden the application prospects of stanene in novel nano-optoelectronic devices.