title: Estimating carrier relaxation times in the Ba8Ga16Ge30clathrate in the extrinsic regime.
abstract: We used a semi-empirical method to extract carrier relaxation times at different temperatures (τ(T)) in thermoelectric materials from a combination of experimental results and first-principles calculations. The methodology is based on the Boltzmann transport equation formalism within the relaxation time approximation. It can be applied to single crystals and polycrystalline materials. We applied the method to investigate the electronic transport properties of the clathrate compound Ba8Ga16Ge30type-I. The calculations indicate that the carrier relaxation process in single crystals is dominated by electron-phonon scattering (τ ∝ T-3/2), while in polycrystalline materials scattering at grain boundaries dominates (τ ∼ cte). The Seebeck coefficient, electrical conductivity, and electron heat conduction are in consistent agreement with experiment. Furthermore, the Slack relation for lattice heat conductivity was successfully applied to the material. The calculated figure of merit is in good agreement with experimental results.
authors.affiliation: Instituto de Física "Gleb Wataghin" Universidade Estadual de Campinas, Caixa Postal 6165, CEP 13083-970, São Paulo, Brazil. robertl2703@gmail.com and Departamento de Sistemas Físicos, Químicos y Naturales, Universidad Pablo de Olavide, 41013 Sevilla, Spain.
authors.forename: Robert L
authors.identifier: http://orcid.org/0000-0003-2128-7728
authors.initials: RL
authors.lastname: González-Romero
authors.affiliation: Instituto de Física "Gleb Wataghin" Universidade Estadual de Campinas, Caixa Postal 6165, CEP 13083-970, São Paulo, Brazil. robertl2703@gmail.com.
authors.forename: A
authors.identifier: http://orcid.org/0000-0002-2784-812X
authors.initials: A
authors.lastname: Antonelli