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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.57  No.7 (2016)  >  pp.1035-1039

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Material Dependence of the Thermoelectric Figure of Merit

Yukari Katsura1) 2)
1) Department of Frontiers Science, The University of Tokyo 2) Center for Materials research by Information Integration, National Institute for Materials Science

First-principles calculations were used to perform a cross-material investigation on the electronic structures of 13 parent compounds for thermoelectric materials. Boltzmann transport equations were used to calculate carrier doping level dependence of the Seebeck coefficient, electrical conductivity with respect to relaxation time, effective Lorenz numbers and the maximum possible thermoelectric figure of merit (ZeT) in the limit of zero phonon thermal conductivity. High ZeT was obtained only in semiconductors with finite band gaps. High ZeT for high doping level was achieved in compounds that had a steep density of states at the band edge. Calculations were combined with experimental transport properties to evaluate electron relaxation time of the samples. These analyses can be used to understand the nature of electron scattering mechanisms in specific thermoelectric materials and reduce the number of experiments required to develop new thermoelectric materials.

thermoelectric materials, first-principles calculations, Boltzmann transport theory, scattering mechanism

Received: April 04, 2016
Accepted: April 14, 2016 , Published online: June 25, 2016



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