논문 해외 국제전문학술지(SCI급) Prediction of the band structures of Bi2Te3-related binary and Sb/Se-doped ternary thermoelectric materials
- 학술지 구분 국제전문학술지(SCI급)
- 게재년월 2016-01
- 저자명 오민욱
- 학술지명 JOURNAL OF THE KOREAN PHYSICAL SOCIETY
- 발행처명 KOREAN PHYSICAL SOC
- 발행국가 해외
- 논문언어 외국어
- 전체저자수 8
홈페이지논문 초록 (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) )(2)Te-3 and Bi-2(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.