Quantum chemistry calculation and transport of Bi/sub 2/Te/sub 3/ and Sb/sub 2/Te/sub 3/

Proceedings ICT2001. 20 International Conference on Thermoelectrics (Cat. No.01TH8589) Pub Date : 2001-06-08 DOI:10.1109/ICT.2001.979847

X. Min, J. An, K. Cai, Shenlin Chen, C. Nan

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Abstract

The correlation between composition, structure, chemical bond, and transport of Bi/sub 2/Te/sub 3/ and Sb/sub 2/Te/sub 3/ series is studied with density functional theory and discrete variation method (DFT-DVM). Eight models of Bi/sub 20-x/Sb/sub x/Te/sub 32/ (x=0, 2, 6, 8, 12, 14, 18 and 20) are calculated. The results show that there is less difference in the ionic bond between Te(I)-Bi(Sb) and Te(II)-Bi(Sb), but the covalent bond of Te(I)-Bi(Sb) is stronger than that of Te(II)-Bi(Sb). The interaction between Te(I) and Te(I) in different layers is the weakest and the interaction should be Van Der Waals power. The charge of Sb is lower than that of Bi, and the ionic bond of Te-Sb is weaker than that of Te-Bi. The covalent bond of Te-Sb is also weaker than that of Te-Bi. Therefore, the thermoelectric property may be improved with the adjusting of electrical conductivity and thermal conductivity from changing the composition in the compounds of Bi-Sb-Te. The calculated results are consistent with the experiments.

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Bi/sub 2/Te/sub 3/和Sb/sub 2/Te/sub 3/的量子化学计算与输运

利用密度泛函理论和离散变分方法(DFT-DVM)研究了Bi/sub 2/Te/sub 3/和Sb/sub 2/Te/sub 3/系列化合物的组成、结构、化学键和输运之间的关系。计算了Bi/sub 20-x/Sb/sub x/Te/sub 32/ 8种模型(x=0、2、6、8、12、14、18和20)。结果表明，Te(I)-Bi(Sb)和Te(II)-Bi(Sb)之间的离子键差异较小，但Te(I)-Bi(Sb)的共价键比Te(II)-Bi(Sb)的共价键强。不同层间Te(I)和Te(I)的相互作用最弱，相互作用应为范德华功率。Sb的电荷小于Bi, Te-Sb的离子键弱于Te-Bi。Te-Sb的共价键也比Te-Bi弱。因此，通过改变Bi-Sb-Te化合物的组成，可以调节其电导率和导热系数，从而改善其热电性能。计算结果与实验结果吻合较好。

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Proceedings ICT2001. 20 International Conference on Thermoelectrics (Cat. No.01TH8589)

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