非晶硅短程序与电子结构关系的量子化学研究  

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

作　　者：张瑞勤[1] 戴国才[1] 关大任[2] 蔡政亭[2] Zhang Rujqin;Dai Guocai;Guan Daren;Cai Zhengting(Department of Phyics,Shandong University,Jinan;Theoretical Chemistry Laboratory,Shaniong Unixersity,Jinan)

机构地区：[1]山东大学物理系 [2]山东大学理论化学研究室

出　　处：《高等学校化学学报》1988年第6期608-611,共4页Chemical Journal of Chinese Universities

基　　金：国家教委高等学校科学基金。

摘　　要：本支通过对Si_(29)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。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 chemicalCNDO calculation, 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 RDF condition 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.

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 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]