Tyagi, Kriti and Gahtori, Bhasker and Bathula, Sivaiah and Auluck, S. and Dhar, Ajay (2014) Band structure and transport studies of copper selenide: An efficient thermoelectric material. Applied Physics Letters, 105 (17). ISSN 0003-6951

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We report the band structure calculations for high temperature cubic phase of copper selenide (Cu2Se) employing Hartree-Fock approximation using density functional theory within the generalized gradient approximation. These calculations were further extended to theoretically estimate the electrical transport coefficients of Cu2Se employing Boltzmann transport theory, which show a reasonable agreement with the corresponding experimentally measured values. The calculated transport coefficients are discussed in terms of the thermoelectric (TE) performance of this material, which suggests that Cu2Se can be a potential p-type TE material with an optimum TE performance at a carrier concentration of similar to 4 - 6 x 10(21) cm(-3).

Item Type: Article
Additional Information: Copyright for this article belongs to M/S AIP.
Subjects: Physics
Depositing User: Dr. Rajpal Walke
Date Deposited: 17 Sep 2015 05:37
Last Modified: 17 Sep 2015 05:37
URI: http://npl.csircentral.net/id/eprint/1185

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