高等学校化学学报

高等学校化学学报 ›› 1988, Vol. 9 ›› Issue (6): 608.

• 论文 • 上一篇    下一篇

非晶硅短程序与电子结构关系的量子化学研究

张瑞勤1, 戴国才1, 关大任2, 蔡政亭2   

  1. 1. 山东大学物理系;
    2. 山东大学理论化学研究室
  • 收稿日期:1987-01-07 出版日期:1988-06-24 发布日期:1988-06-24
  • 通讯作者: 关大任
  • 基金资助:

    国家教委高等学校科学基金

The Influence of Short Range Parameters for a-Si on Its Electronic Structures

Zhang Rujqin1, Dai Guocai1, Guan Daren2, Cai Zhengting2   

  1. 1. Department of Phyics, Shandong University, Jinan;
    2. Theoretical Chemistry Laboratory, Shaniong Unixersity, Jinan
  • Received:1987-01-07 Online:1988-06-24 Published:1988-06-24

PDF (PC)

被引次数

2

摘要： 本支通过对Si29无规网络原子簇模型的CNDO计算,探讨了非晶硅(a-Si)结构短程序对其电子态密度(DOS)分布的影响。结果表明,在与实验原子径向分布函数(RDF)基本相同的条件下,a-Si模型中的键角和二面角是影响电子态密度分布的主要参数。

关键词: 连续无规网络, 结构短程序, 径向分布函数, 非晶硅原子簇模型, 电子态密度

Abstract: The real space structural models with short range disorder - for- amorphous silicon have been built by means of pseudo-stochastic data produced in computers. The CRN's (continuous random networks)atomic cluster models, which include 29 silicon atoms, have been presented for a-Si materials. The quantum chemicalCNDOcalculation, which is different from the traditional treatment (in K-space), has-been performed for those cluster models. The influence of the shortrange parameters for the a-Si on its electronic density of states (DOS) has been researched. The calculation results show that both bond angle and dihedral angle are the main parameters determining electronic structure for a-Si under the same RDFcondition as experiments. The bond length has only a little influence on it. The localized states near the top of valence band and the bottom of conduc-tion band might arise from the fluctuation of the bond angles and dihedral angles.

Key words: Continuous random networks (CRN), Structural short range order (SRO), Radial distribution function (RDF), Atomic cluster model for amorphous silicon, Electronic density of states (DOS).

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