Journal of the Korean Physical Society

Korean Physical Society (한국물리학회)
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Prediction of the Band Structures of Bi2Te3-related Binary and Sb/Se-doped Ternary Thermoelectric Materials

  • Ryu, Byungki (Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI)) ;
  • Kim, Bong-Seo (Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI)) ;
  • Lee, Ji Eun (Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI)) ;
  • Joo, Sung-Jae (Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI)) ;
  • Min, Bok-Ki (Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI)) ;
  • Lee, HeeWoong (Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI)) ;
  • Park, Sudong (Thermoelectric Conversion Research Center, Korea Electrotechnology Research Institute (KERI)) ;
  • Oh, Min-Wook (Department of Advanced Materials Engineering, Hanbat National University)
  • Received : 2015.01.30
  • Accepted : 2015.06.16
  • Published : 2016.01.15
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Abstract

Density functional calculations are performed to study the band structures of $Bi_2Te_3$-related binary ($Bi_2Te_3$, $Sb_2Te_3$, $Bi_2Se_3$, and $Sb_2Se_3$) and Sb/Se-doped ternary compounds [$(Bi_{1-x}Sb_x)_2Te_3$ and $Bi_2(Te_{1-y}Se_y)_3$]. 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 $Bi_2Te_3$ to $Sb_2Te_3\;(Bi_2Se_3)$, 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.

Keywords

Acknowledgement

Grant : Development of design tools of thermoelectric and energy materials, Development of Bi-Te based Thermoelectric Energy Conversion Materials by Controlling Multi-level Nanostructure in Pilot Scale

Supported by : Korea Electrotechnology Research Institute (KERI), Korea Evaluation Institute of Industrial Technology (KEIT)

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