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Atomistic Character of Nanocrystalline and Mixed Phase Silicon

Published online by Cambridge University Press:  01 February 2011

R. Biswas  and
B. C. Pan
R. Biswas
Affiliation:
Department of Physics and Astronomy, Microelectronics Research Center and Ames Laboratory-USDOE, Iowa State University, Ames, Iowa 50011
B. C. Pan
Affiliation:
Department of Physics and Astronomy, Microelectronics Research Center and Ames Laboratory-USDOE, Iowa State University, Ames, Iowa 50011 Department of Physics, University of Science and Technology of China, Hefei 230026, People's Republic of China
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Abstract

Materials grown close to the phase boundary of amorphous and microcrystalline growth have the best electronic properties for solar cells. Systematic molecular dynamics methods have generated such nano-crystalline silicon, consisting of a mixed phase of nano-crystallites in an amorphous matrix, using an embedding method. An excess density of H resides on the surface of the nanocrystallites. The structure of this heterogeneous phase will be characterized by atomic distribution functions and structure factors. The electronic band structure of smaller models of nanocrystalline silicon reveals no midgap states and is similar to a-Si:H. There is a highly strained region surrounding the crystallites. The presence of localized strain region may increase the stability of the material.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 762: Symposium A – Amorphous and Nanocrystalline Silicon-Based Films – 2003 , 2003 , A11.4
Copyright
Copyright © Materials Research Society 2003

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