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Citation: Cui Wan-Qiu, Liu Shu-Man, Liu Wei-Hua. Electronic Structure for Sb₂Te₃ and its Solution[J]. Acta Physico-Chimica Sinica, ;1997, 13(06): 510-514. doi: 10.3866/PKU.WHXB19970607 shu

Electronic Structure for Sb₂Te₃ and its Solution

1.
Institute of Material Science,Wuhan University of Technology,Wuhan 430070

Received Date: 4 November 1996
Available Online: 15 June 1997

On the basis of experimental study the electronic structure of Sb2Te3 and its solution has been calculated using the discrete-variational Xα method. It is shown that the energy gap of pure Sb2Te3 is zero using the expanded basis; the Sb-Te bond in pure Sb2Te3 is almost "pure" covalent contributed by valance s and p orbitals; with the addition of Se the gap increased to 0.19eV, which can eliminate the bipolar effect contribution to the thermal conductivity. All the theoretical results obtained are in od agreement with the experimental ones, indicating the adequacy of using DV-X quatum mechanical method to the calculation of semiconductor atomic clusters.
- Sb₂Te₃,
- Solution,
- Cluster,
- DOS,
- Gap
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Electronic Structure for Sb2Te3 and its Solution

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Electronic Structure for Sb₂Te₃ and its Solution