Strain sensitivity of band gaps of Sn-containing semiconductors

Abstract

Tuning of band gaps of semiconductors is a way to optimize materials for applications within photovoltaics or as photocatalysts. One way to achieve this is through applying strain to the materials. We investigate the effect of strain on a range of Sn-containing semiconductors using density functional theory and many-body perturbation theory calculations. We find that the band gaps of bulk Sn oxides with ${\text{SnO}}_{6}$ octahedra are highly sensitive to volumetric strain. By applying a small isotropic strain of 2% $(\ensuremath{-}2%)$, a decrease (increase) of band gaps as large as 0.8 to 1.0 eV are obtained. We attribute the ultrahigh strain sensitivity to the pure Sn $s$-state character of the conduction-band edges. Other Sn-containing compounds may show both increasing and decreasing gaps under tensile strain and we show that the behavior can be understood by analyzing the role of the Sn $s$ states in both the valence and the conduction bands.