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

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 1.327eV, which can be further reduced to 0.719eV through shear deformation. The presence of spin-orbit coupling (SOC) induces band splitting in FHstanene. The maximum optical absorption of FHstanene occurs at 291nm, while the reflectance peak is observed at 449nm. 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.