Strain induced ${\mathbb{Z}}_2$ topological insulating state of $\beta$-As${}_2$Te${}_3$

Abstract

Topological insulators are non-trivial quantum states of matter which exhibit a gap in the electronic structure of their bulk form, but a gapless metallic electronic spectrum at the surface. Here, we predict a uniaxial strain induced electronic topological transition (ETT) from a band to topological insulating state in the rhombohedral phase (space group: R$\bar{3}$m) of As${}_2$Te${}_3$ ($\beta$-As${}_2$Te${}_3$) through \textit{first-principles} calculations including spin-orbit coupling within density functional theory. The ETT in $\beta$-As${}_2$Te${}_3$ is shown to occur at the uniaxial strain ${\epsilon }_{zz}$ = -0.05 (${\sigma }_{zz}$=1.77 GPa), passing through a Weyl metallic state with a single Dirac cone in its electronic structure at the $\Gamma$ point. We demonstrate the ETT through band inversion and reversal of parity of the top of the valence and bottom of the conduction bands leading to change in the ${\mathbb{Z}}_2$ topological invariant ${\nu }_0$ from 0 to 1 across the transition. Based on its electronic structure and phonon dispersion, we propose ultra-thin films of As${}_2$Te${}_3$ to be promising for use in ultra-thin stress sensors, charge pumps and thermoelectrics.

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• Anomalous temperature dependence of optical and acoustic phonons in Bi${}_2$Se${}_3$ arising from stacking faults
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