Journal article
Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models
Journal of Computational Chemistry, Vol.14(12), pp.1423-1428
1993
Abstract
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.
Details
- Title
- Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models
- Authors/Creators
- B.W. Clare (Author/Creator)P.J. Jennings (Author/Creator)J.C.L. Cornish (Author/Creator)G. Talukder (Author/Creator)C.P. Lund (Author/Creator)G.T. Hefter (Author/Creator)
- Publication Details
- Journal of Computational Chemistry, Vol.14(12), pp.1423-1428
- Publisher
- Wiley-Blackwell
- Identifiers
- 991005541794307891
- Copyright
- © John Wiley & Sons
- Murdoch Affiliation
- School of Mathematical and Physical Sciences
- Language
- English
- Resource Type
- Journal article
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- Citation topics
- 5 Physics
- 5.31 Silicon Systems
- 5.31.186 Silicon Nanostructures
- Web Of Science research areas
- Chemistry, Multidisciplinary
- ESI research areas
- Chemistry