Ideal band structures for high-performance thermoelectric materials with band convergence

Abstract

We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can be independently controlled. Despite its simplicity, this model provides theoretical validation of empirical trends observed in thermoelectric materials. Our results provide a physically transparent set of design principles for band-structure engineering, offering quantitative design guidelines for the development of a wide range of thermoelectric materials. The main conclusions are as follows: (i) When a band does not cross the chemical potential and |μ-E_edge |>5k_B T, the contribution of the band to zT is negligibly small; (ii) To suppress the bipolar effect, a band gap E_g satisfying E_g>5k_B T_op, where T_op is the operating temperature, is required; (iii) In band-converged systems, the energy separation between the band edge ΔE should satisfy ΔE~0 to maximize zT when interband scattering is insignificant; (iv) Achieving high spectral conductivity Σ (high band degeneracy N, density of states effective mass m_DOS^*, and relaxation time τ) near the band edge is essential for achieving high zT.