Theoretical investigation of the evolution of the topological phase of Bi2Se3 under mechanical strain

The topological insulating phase results from inversion of the band gap due to spin-orbit coupling at an odd number of time-reversal symmetric points. In Bi2Se3, this inversion occurs at the Gamma point. For bulk Bi2Se3, we have analyzed the effect of arbitrary strain on the Gamma point band gap using density functional theory. By computing the band structure both with and without spin-orbit interactions, we consider the effects of strain on the gap via Coulombic interaction and spin-orbit interaction separately. While compressive strain acts to decrease the Coulombic gap, it also increases the strength of the spin-orbit interaction, increasing the inverted gap. Comparison with Bi2Te3 supports the conclusion that effects on both Coulombic and spin-orbit interactions are critical to understanding the behavior of topological insulators under strain, and we propose that the topological insulating phase can be effectively manipulated by inducing strain through chemical substitution.