Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/94812
Type: Artigo
Title: Vacancy-like defects in a-Si: a first principles study
Author: Miranda, C. R.
Antonelli, A.
Silva, A. J. R. da
Fazzio, A.
Abstract: The structural and electronic properties of vacancies in a fully tetrahedral model of amorphous silicon have been investigated by ab initio calculations. A very rich behavior was observed after the atomic relaxation, from the complete rearrangement of the atoms (self-healing) to the creation of stable vacancies. We have observed that the vacancy internal relaxation volume is negative. After relaxation, the vacancy formation energies were found to be smaller than that of the crystal, and the deep gap levels either disappear or move towards the band edges. © 2004 Elsevier B.V. All rights reserved.
The structural and electronic properties of vacancies in a fully tetrahedral model of amorphous silicon have been investigated by ab initio calculations. A very rich behavior was observed after the atomic relaxation, from the complete rearrangement of the atoms (self-healing) to the creation of stable vacancies. We have observed that the vacancy internal relaxation volume is negative. After relaxation, the vacancy formation energies were found to be smaller than that of the crystal, and the deep gap levels either disappear or move towards the band edges.
Subject: Silício amorfo
Hidrogenação
Topologia
Country: Holanda
Editor: Elsevier
Citation: Journal Of Non-crystalline Solids. , v. 338-340, n. 1 SPEC. ISS., p. 400 - 402, 2004.
Rights: fechado
Identifier DOI: 10.1016/j.jnoncrysol.2004.03.006
Address: https://www.sciencedirect.com/science/article/pii/S0022309304001619
Date Issue: 2004
Appears in Collections:IFGW - Artigos e Outros Documentos

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