First Principles Calculations of As Impurities in the Presence of a 90o Partial Dislocation in Si
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| Format: | Artículo científico |
| Langue: | en |
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Sociedade Brasileira de Física
2006
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| _version_ | 1876454020621533184 |
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| author | J. T. Arantes |
| author_facet | J. T. Arantes |
| contents | First Principles Calculations of As Impurities in the Presence of a 90o Partial Dislocation in Si J. T. Arantes T. M. Schmidt A. Fazzio Física, Astronomía y Matemáticas As impurities Dislocation in Si First principles calculations We investigated the interaction of As impurities with a 90o partial dislocation in Si. The calculations showthat As atoms segregate to the dislocation core. The most stable site for the As atom is at the stacking faultside, which is favorable by 0.26 eV as compared to an As atom in a crystalline position. There is no chargetransfer from the As impurity to the dislocation core when the impurity is far from it. The segregation of theimpurity can be understood mainly due to structural effects. This result let us conclude that the experimentallyobserved negatively charged dislocations are due to impurities trapping at the core of the dislocation and notcharge transfer from impurities away from the dislocation 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436307 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2A Vol.36 |
| format | Artículo científico |
| id | redalyc_46436307 |
| institution | Redalyc |
| language | en |
| publishDate | 2006 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | First Principles Calculations of As Impurities in the Presence of a 90o Partial Dislocation in Si J. T. Arantes Física, Astronomía y Matemáticas As impurities Dislocation in Si First principles calculations First Principles Calculations of As Impurities in the Presence of a 90o Partial Dislocation in Si J. T. Arantes T. M. Schmidt A. Fazzio Física, Astronomía y Matemáticas As impurities Dislocation in Si First principles calculations We investigated the interaction of As impurities with a 90o partial dislocation in Si. The calculations showthat As atoms segregate to the dislocation core. The most stable site for the As atom is at the stacking faultside, which is favorable by 0.26 eV as compared to an As atom in a crystalline position. There is no chargetransfer from the As impurity to the dislocation core when the impurity is far from it. The segregation of theimpurity can be understood mainly due to structural effects. This result let us conclude that the experimentallyobserved negatively charged dislocations are due to impurities trapping at the core of the dislocation and notcharge transfer from impurities away from the dislocation 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436307 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.2A Vol.36 |
| title | First Principles Calculations of As Impurities in the Presence of a 90o Partial Dislocation in Si |
| topic | Física, Astronomía y Matemáticas As impurities Dislocation in Si First principles calculations |
| url | https://www.redalyc.org/articulo.oa?id=46436307 |