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Interaction of As impurities with 30° partial dislocations in Si: An ab initio investigation

Authors :
João F. Justo
Alex Antonelli
Adalberto Fazzio
Source :
Journal of Applied Physics. 91:5892-5895
Publication Year :
2002
Publisher :
AIP Publishing, 2002.

Abstract

We investigated through ab initio total energy calculations the interaction of arsenic impurities with the core of a 30° partial dislocation in silicon. It was found that when an arsenic atom sits in a crystalline position near the dislocation core, there is charge transfer from the arsenic towards the dislocation core. As a result, the arsenic becomes positively charged and the core negatively charged. The results indicate that the structural changes around the impurity are very small in both environments, namely, the crystal and the dislocation core. In this scenario, the interaction between arsenic and the core is essentially electrostatic, which eventually leads to arsenic segregation. The segregation energy was found to be as large as 0.5 eV/atom. Additionally, it was found that arsenic pairing inside the core is not energetically favorable.

Details

ISSN :
10897550 and 00218979
Volume :
91
Database :
OpenAIRE
Journal :
Journal of Applied Physics
Accession number :
edsair.doi...........a5682a9b7ba5e353166f42457fcd7e50
Full Text :
https://doi.org/10.1063/1.1466877