Temperature Induced Band Convergence, Intervalley Scattering, and Thermoelectric Transport in p-Type PbTeClick to copy article linkArticle link copied!
- Ransell D’Souza*Ransell D’Souza*E-mail: [email protected]Tyndall National Institute, Lee Maltings, Dyke Parade, Cork T12 R5CP, IrelandMore by Ransell D’Souza
- José D. Querales-FloresJosé D. Querales-FloresTyndall National Institute, Lee Maltings, Dyke Parade, Cork T12 R5CP, IrelandMore by José D. Querales-Flores
- Jiang CaoJiang CaoInstitut für Integrierte Systeme, ETH Zürich, Rämistrasse, 101, 8092 Zürich, SwitzerlandSchool of Electronic and Optical Engineering, Nanjing University of Science and Technology, Nanjing 210094, ChinaMore by Jiang Cao
- Stephen FahyStephen FahyDepartment of Physics, University College Cork, College Road, Cork T12 K8AF, IrelandMore by Stephen Fahy
- Ivana Savić*Ivana Savić*E-mail: [email protected]Tyndall National Institute, Lee Maltings, Dyke Parade, Cork T12 R5CP, IrelandMore by Ivana Savić
Abstract
Achieving high valley degeneracy (i.e., “band convergence”) in a material usually results in considerably enhanced thermoelectric properties. However, it is still unclear why this strategy of designing efficient thermoelectric materials is so successful, because the benefit of increased density of states may be severely degraded by intervalley scattering. Using first-principles calculations, we investigate these effects in p-type PbTe, where temperature induces alignment of the L and Σ valleys at ∼620 K. We explicitly show that the thermoelectric power factor and figure of merit peak near the band convergence temperature. The figure of merit maximum is larger than those of the individual L and Σ valleys. Surprisingly, intervalley scattering does not considerably affect the figure of merit near the band convergence temperature and optimal doping conditions, although it reduces the power factor by almost a factor of 2. Our results suggest that band convergence will significantly increase the figure of merit if intervalley scattering is roughly proportional to the density of states and the lattice thermal conductivity is considerably lower than the electronic thermal conductivity, even if intervalley scattering is strong.
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