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Electronic band structure is vital in determination the performance of thermoelectric materials. What is the optimum electronic structure for the largest figure of merit? To answer the question, we studied the relationship between the thermoelectric properties and the electronic band structure under the assumption of isotropic elastic scattering, within the context of Chasmar-Stratton theory. The results show that whether the anisotropic band structure and the effective mass of the carrier are beneficial to improving the thermoelectric properties. The scattering mechanism and the shape of the Fermi surface play a decisive role. Regardless of scattering mechanism type, a larger valley degeneracy is always beneficial to thermoelectric materials.

Optimum electronic structures for high thermoelectric figure of merit within several isotropic elastic scattering models