Transition Metal Impurities on the Bond-Centered Site in Germanium
- Instituut voor Kern- en Stralingsfysica and INPAC, KULeuven, BE-3001 Leuven (Belgium)
- Instituut voor Kern- en Stralingsfysica and INPAC, KULeuven, BE-3001 Leuven (Belgium) and Computational Materials Engineering - CME, Institute for Minerals Engineering - GHI, Center for Computational Engineering Science (CCES) and Juelich-Aachen Research Alliance - JARA, RWTH Aachen University, DE-52064 Aachen (Germany) and Center for Molecular Modeling, Ghent University, Proeftuinstraat 86, BE-9000 Ghent (Belgium)
- Computational Materials Engineering (CME), Institute for Minerals Engineering (GHI), Center for Computational Engineering Science - CCES and Juelich-Aachen Research Alliance - JARA, RWTH Aachen University, DE-52064 Aachen (Germany)
- Instituto Tecnologico e Nuclear, UFA, Estrada Nacional 10, apartment 21, 2686-953 Sacavem (Portugal)
We report on the lattice location of ion implanted Fe, Cu, and Ag impurities in germanium from a combined approach of emission channeling experiments and ab initio total energy calculations. Following common expectation, a fraction of these transition metals (TMs) was found on the substitutional Ge position. Less expected is the observation of a second fraction on the sixfold coordinated bond-centered site. Ab initio calculated heats of formation suggest this is the result of the trapping of a vacancy by a substitutional TM impurity, spontaneously forming an impurity-vacancy complex in the split-vacancy configuration. We also present an approach to displace the TM impurities from the electrically active substitutional site to the bond-centered site.
- OSTI ID:
- 21180206
- Journal Information:
- Physical Review Letters, Vol. 102, Issue 6; Other Information: DOI: 10.1103/PhysRevLett.102.065502; (c) 2009 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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