Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models
Clare, B.W., Jennings, P.J., Cornish, J.C.L., Talukder, G., Lund, C.P. and Hefter, G.T. (1993) Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models. Journal of Computational Chemistry, 14 (12). pp. 1423-1428.
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A set of simple models of hydrogenated amorphous silicon (a-Si:H) consisting of hypothetical silane molecules with diamond or similar lattices was studied by the semiempirical AM1 method. Densities of states and infrared spectra were calculated for the silane molecules and similar molecules with dangling bonds disorder, and with boron or phosphorus substitution to simulate doping. Some examples are presented, and a comparison is made with experimental properties of a-Si:H. It is proposed to use these models in a study of the Staebler-Wronski photodegradation of a-Si:H and other aspects of amorphous silicon technology.
|Publication Type:||Journal Article|
|Murdoch Affiliation:||School of Mathematical and Physical Sciences|
|Copyright:||© John Wiley & Sons|
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