Band structure and transport studies of copper selenide: An efficient thermoelectric material

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...

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Bibliographic Details
Published in:Applied physics letters 2014-10, Vol.105 (17)
Main Authors: Tyagi, Kriti, Gahtori, Bhasker, Bathula, Sivaiah, Auluck, S., Dhar, Ajay
Format: Article
Language:English
Subjects:
Applied physics
Approximation
Band structure of solids
Carrier density
Copper
Copper selenides
Density functional theory
Mathematical analysis
Thermoelectric materials
Thermoelectricity
Transport properties
Transport theory
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Summary: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 ∼4−6×1021cm−3.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.4900927