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Electronic structures and thermoelectric properties of CuMTe 2 (M=Al, Ga, In) copper chalcopyrites: a first-principles study

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  • Wenfeng Li
  • Gui Yang
  • Jianwei Zhang
  • Zhiwei Hou

Abstract

We investigated the electronic structures and thermoelectric properties of CuMTe 2 (M=Al Ga, In) copper chalcopyrites based on first-principles calculations using the Tran-Blaha-modified Becke-Johnson potential, which yielded accurate band gaps for the semiconductors. The band structures show both light and heavy bands near the valence band maximum. Light bands improve mobility, and heavy bands often increase the Seebeck coefficient, so our results suggest that the chalcopyrites should have larger power factors. To calculate the thermoelectric properties of CuMTe 2 (M=Al, Ga, In), we used semi-classical Boltzmann transport theory. The results show relatively high Seebeck coefficients and Z e T for low carrier concentrations at a given temperature, and n-type CuAlTe 2 appears to be a particularly promising thermoelectric material. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Suggested Citation

  • Wenfeng Li & Gui Yang & Jianwei Zhang & Zhiwei Hou, 2015. "Electronic structures and thermoelectric properties of CuMTe 2 (M=Al, Ga, In) copper chalcopyrites: a first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 88(12), pages 1-6, December.
    • Handle: RePEc:spr:eurphb:v:88:y:2015:i:12:p:1-6:10.1140/epjb/e2015-60398-4
    DOI: 10.1140/epjb/e2015-60398-4
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    Solid State and Materials;

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