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Microcrystalline and Nanocrystalline Silicon: Simulation of Material Properties

Published online by Cambridge University Press:  01 February 2011

R. Biswas ,
B. C. Pan  and
V. Selvaraj
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
V. Selvaraj
Affiliation:
Department of Physics and Astronomy, Microelectronics Research Center and Ames Laboratory-USDOE, Iowa State University, Ames, Iowa 50011
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Abstract

We have simulated nano-crystalline silicon and microcrystalline silicon structures with varying crystallite volume fractions, using molecular dynamics simulations. The crystallite regions reside in an amorphous matrix. We find the amorphous matrix is better ordered in nanocrystalline-Si than in the homogenous amorphous silicon networks, consistent with the observed higher stability of H-diluted films. There is a critical size above which the crystallites are stable and may grow. Sub-nm size crystallites in the protocrystalline phase are found to reduce the strain of the amorphous matrix. We simulated micro-crystalline silicon with a substantial crystallite volume fraction. Microcrystalline structures exhibit a crystalline core surrounded by an amorphous shell with similarities to silicon nanowires. We find a relatively uniform H distribution in the amorphous region and a crystal-amorphous phase boundary that is not welldefined.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 862: Symposium A – Amorphous and Nanocrystalline Silicon Science and Technology–2005 , 2005 , A24.3
Copyright
Copyright © Materials Research Society 2005

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