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Prediction of the band structures of Bi2Te3-related binary and Sb/Se-doped ternary thermoelectric materials

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Abstract

Density functional calculations are performed to study the band structures of Bi2Te3-related binary (Bi2Te3, Sb2Te3, Bi2Se3, and Sb2Se3) and Sb/Se-doped ternary compounds [(Bi1−x Sb x )2Te3 and Bi2(Te1−y Se y )3]. The band gap was found to be increased by Sb doping and to be monotonically increased by Se doping. In ternary compounds, the change in the conduction band structure is more significant as compared to the change in the valence band structure. The band degeneracy of the valence band maximum is maintained at 6 in binaries and ternaries. However, when going from Bi2Te3 to Sb2Te3 (Bi2Se3), the degeneracy of the conduction band minimum is reduced from 6 to 2(1). Based on the results for the band structures, we suggest suitable stoichiometries of ternary compounds for high thermoelectric performance.

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Authors and Affiliations

  1. Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI), Changwon, 51543, Korea

    Byungki Ryu, Bong-Seo Kim, Ji Eun Lee, Sung-Jae Joo, Bok-Ki Min, HeeWoong Lee & Sudong Park

  2. Department of Advanced Materials Engineering, zHanbat National University, Daejeon, 34158, Korea

    Min-Wook Oh

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  1. Byungki Ryu
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  2. Bong-Seo Kim
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Ryu, B., Kim, BS., Lee, J.E. et al. Prediction of the band structures of Bi2Te3-related binary and Sb/Se-doped ternary thermoelectric materials. Journal of the Korean Physical Society 68, 115–120 (2016). https://doi.org/10.3938/jkps.68.115

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  • DOI: https://doi.org/10.3938/jkps.68.115

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