Quasiparticle electronic structure of bismuth telluride in the GW approximation

The quasiparticle band structure of bismuth telluride (Bi2Te3), an important thermoelectric material that exhibits topologically insulating surface states, is calculated from first principles in the GW approximation. The quasiparticle energies are evaluated in fine detail in the first Brillouin zone using a Wannier-function interpolation method, allowing the accurate determination of the location of the band extrema (which is in the mirror plane) as well as the values of the quasiparticle band gap (0.17 eV) and effective-mass tensors. Spin-orbit interaction effects were included. The valence band exhibits two distinct maxima in the mirror plane that differ by just 1 meV, giving rise to one direct and one indirect band gap of very similar magnitude. The effective-mass tensors are in reasonable agreement with experiment. The Wannier interpolation coefficients can be used for the tight-binding parametrization of the band structure. Our work elucidates the electronic structure of Bi2Te3 and sheds light on its exceptional thermoelectric and topologically insulating properties.