Tight-binding modeling of thermoelectric properties of bismuth telluride

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Abstract
A parameterized orthogonal tight-binding model with s p 3 d 5 s * orbitals, nearest-neighbor interactions, and spin-orbit coupling is developed for bismuth telluride ( Bi 2 Te 3 ) and used to study its thermoelectric properties. Thermoelectrictransport coefficients and figures of merit for n -doped and p -doped Bi 2 Te 3 are calculated by solving Boltzmann’s transportequation within the constant-relaxation-time approximation. The dependence of the computed thermoelectric figure of merit on the electrical conductivity is in good agreement with experiment. The parameterized tight-binding model serves as a basis for studies of confined Bi 2 Te 3 systems in search of enhanced thermoelectric properties.