Study of the stability of hydrogenated amorphous silicon using tight-binding molecular dynamics
作者： Runyu Yang , Jai Singh
DOI: 10.1016/S0022-3093(98)00713-3
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摘要: We have developed a tight-binding molecular dynamics (TBMD) approach for simulating the Si-H bonds in hydrogenated amorphous silicon (a-Si:H) systems. Using our approach, it has been possible to generate structure models of a-Si:H with different hydrogen concentrations. The calculated radial distribution function (RDF) agree experimental results. also total average energy per atom and found be minimum when concentration is range 8-14%. This implies that are most stable this range, which agrees very well
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