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Interaction of As impurities with 30° partial dislocations in Si: An ab initio investigation
- 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.
- Subjects :
- inorganic chemicals
Materials science
integumentary system
Silicon
Ab initio
General Physics and Astronomy
chemistry.chemical_element
Condensed Matter::Materials Science
chemistry
Chemical physics
Impurity
Ab initio quantum chemistry methods
Atom
Physics::Atomic and Molecular Clusters
Partial dislocations
Atomic physics
Dislocation
Arsenic
Subjects
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