Pulikkotil, J. J. and Singh, D. J. and Auluck, S. and Saravanan, M. and Misra, D. K. and Dhar, A. and Budhani, R. C. (2012) Doping and temperature dependence of thermoelectric properties in Mg-2(Si,Sn). Physical Review B , 86 (15). pp. 155204-155211. ISSN 1098-0121

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We report the use of Boltzmann transport theory to investigate the electrical properties of thermoelectric Mg2Si, Mg2Sn, 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 ZT, especially for p-type and lower temperatures.

Item Type: Article
Subjects: Applied Physics/Condensed Matter
Depositing User: Users 27 not found.
Date Deposited: 14 Feb 2020 07:34
Last Modified: 14 Feb 2020 07:34
URI: http://npl.csircentral.net/id/eprint/3640

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