Chem. J. Chinese Universities ›› 1988, Vol. 9 ›› Issue (6): 608.
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Zhang Rujqin1, Dai Guocai1, Guan Daren2, Cai Zhengting2
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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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Zhang Rujqin, Dai Guocai, Guan Daren, Cai Zhengting. The Influence of Short Range Parameters for a-Si on Its Electronic Structures[J]. Chem. J. Chinese Universities, 1988, 9(6): 608.
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