物理化学学报 >> 1997, Vol. 13 >> Issue (06): 510-514.doi: 10.3866/PKU.WHXB19970607

研究论文 上一篇    下一篇

Sb2Te3及其固溶体的电子结构

崔万秋,刘舒曼,刘维华   

  1. 武汉工业大学材料学院，武汉 430070
  • 收稿日期:1996-11-04 修回日期:1996-12-27 发布日期:1997-06-15
  • 通讯作者: 崔万秋

Electronic Structure for Sb2Te3 and its Solution

Cui Wan-Qiu,Liu Shu-Man,Liu Wei-Hua   

  1. Institute of Material Science,Wuhan University of Technology,Wuhan 430070
  • Received:1996-11-04 Revised:1996-12-27 Published:1997-06-15
  • Contact: Cui Wan-Qiu

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摘要：

以Sb2Te3及固溶体材料的制备与测试数据为依据，采用量子化学的理论及近似方法，计算得出材料的电荷分布、态密度、能级等结果，与实验数据基本一致. 其结果对材料的研制具有指导意义.

关键词: Sb2Te3, 固溶体, 原子簇, 电子态密度, 能隙

Abstract:

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 good agreement with the experimental ones, indicating the adequacy of using DV-X quatum mechanical method to the calculation of semiconductor atomic clusters.

Key words: Sb2Te3, Solution, Cluster, DOS, Gap