Doping and temperature dependence of thermoelectric properties in Mg${}_{2}$(Si,Sn)

Doping and temperature dependence of thermoelectric properties in Mg $_{2}$ (Si,Sn)

J. J. Pulikkotil, D. J. Singh, S. Auluck, M. Saravanan, D. K. Misra, A. Dhar, and R. C. Budhani

Phys. Rev. B 86, 155204 – Published 4 October 2012

Abstract

We report the use of Boltzmann transport theory to investigate the electrical properties of thermoelectric Mg $_{2}$ Si, Mg $_{2}$ Sn, and a supercell model of the 50-50 alloy. The results are based on first-principles electronic structure calculations with the modified Becke-Johnson potential of Tran and Blaha, which yields band gaps in good accord with experiment. The calculated transport coefficients are discussed in relation to the thermoelectric performance of these materials. The results imply roughly symmetric behavior with respect to carrier type and the possibility of improvements in $Z T$ , especially for $p$ -type and lower temperatures.

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Received 26 May 2012

DOI:https://doi.org/10.1103/PhysRevB.86.155204

Authors & Affiliations

J. J. Pulikkotil¹, D. J. Singh², S. Auluck¹, M. Saravanan¹, D. K. Misra¹, A. Dhar¹, and R. C. Budhani¹

¹Council of Scientific and Industrial Research—National Physical Laboratory, New Delhi 110012, India
²Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6056, USA

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Vol. 86, Iss. 15 — 15 October 2012

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