Effect of shear deformation on the electronic and optical properties of stanane.

[Display omitted] • Hydrogenation transforms stanene from a zero-bandgap quasi-metal to a direct bandgap semiconductor. • Shear deformation can effectively tune the bandgap of stanane. • The shear deformation of the stanane structure causes a red shift of the absorption and reflection peaks. Two-dimensional stanene is limited in its application in nanoscale optoelectronic devices due to its zero-bandgap. The effects of shear deformation on the structure, electricity and optics of stanane(full-hydrogenated stanene) are systematically investigated based on the first-principles calculation of density functional theory. Results show that hydrogenation is an effective means to open the band gap of stanene. The structural stability of stanane is reduced by shear deformation, the band gap is sensitive to shear deformation with a variation in the range of 0.421–0.023 eV. The calculations of optical properties show that stanane reaches the maximum optical absorption at the wavelength of 330 nm, and the light reflectivity reaches the peak at the wavelength of 360 nm. Shear deformation causes a red shift of the absorption and reflection peaks. Stanane is expected to be a candidate material for designing new nanoelectronic devices. [ABSTRACT FROM AUTHOR]