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Ideal band structures for high-performance thermoelectric materials with band convergence
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DOI：10.1016/j.mtadv.2026.100896.png)
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Abstract
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We investigate optimal band structures in band-converged systems to achieve high thermoelectric figure of merit, zT, using numerical calculations based on Boltzmann transport theory. Using a two parabolic band model with independently tunable band parameters, we derive quantitative and practically useful design principles for thermoelectric materials. The main conclusions are as follows: (i) To suppress the bipolar effect, a band gap Eg satisfying Eg≥5kBT is required for the Seebeck coefficient S, and Eg≥7kBT is required for the electronic thermal conductivity κel. The 5kBT criterion for S is supported by experimental data for representative thermoelectric materials, which broadly follow TBP=Eg/(5kB), where TBP denotes the onset temperature of bipolar transport; (ii) In band-converged systems, the energy separation between the band edges ΔE should satisfy ΔE≈0 to maximize zT when interband scattering is insignificant; (iii) The optimal chemical potential μ is governed by the balance between electronic thermal conductivity κel and lattice thermal conductivity κlat, shifting toward the band gap as κlat decreases; (iv) Achieving high spectral conductivity Σ (high band degeneracy N, density of states effective mass mDOS∗, and relaxation time τ) near the band edge is essential for achieving high zT.
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