Prediction of Band Structure of $Bi_2Te_3$-related Binary and Ternary Thermoelectric Materials

Byungki Ryu; Min-Wook Oh; Bong-Seo Kim; Ji Eun Lee; Sung-Jae Joo; Bok-Ki Min; HeeWoong Lee; Sudong Park

doi:10.3938/jkps.68.115

paper

Prediction of Band Structure of $B i_{2} T e_{3}$ -related Binary and Ternary Thermoelectric Materials

arXiv:1506.01592 · doi:10.3938/jkps.68.115

Abstract

Density functional calculations have performed to study the band structures of $B i_{2} T e_{3}$ -related binary ( $B i_{2} T e_{3}$ , $S b_{2} T e_{3}$ , $B i_{2} S e_{3}$ , and $S b_{2} S e_{3}$ ) and $S b$ / $S e$ doped ternary compounds [ $(B i_{1 - x} S b_{x})_{2} T e_{3}$ and $B i_{2} (T e_{1 - y} S e_{y})_{3}$ ]. It is found that the band gap can be increased by $S b$ doping and it is monotonically increased by $S e$ doping. In ternary compounds, the change of the conduction band structure is more significant, as compared to the change of valence band. The band degeneracy of valence band maximum is maintained to be 6 in binaries and ternaries. However, as going from $B i_{2} T e_{3}$ to $S b_{2} T e_{3}$ ( $B i_{2} S e_{3}$ ), the degeneracy of conduction band minimum is reduced from 6 to 2(1). Based on the results of band structures, we suggest the suitable stoichiometries of ternary compounds for high thermoelectric performance.

19 pages, 1 table, 5 figures

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Theory of enhancement of thermoelectric properties of materials with nanoinclusions

Prediction of Band Structure of Bi2​Te3​-related Binary and Ternary Thermoelectric Materials

Abstract

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Prediction of Band Structure of $B i_{2} T e_{3}$ -related Binary and Ternary Thermoelectric Materials