【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。更多还原

【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 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.更多还原