Decoster S, Cottenier S, De Vries B, Emmerich H, Wahl U, Correia J G, Vantomme A
Instituut voor Kern- en Stralingsfysica and INPAC, KULeuven, BE-3001 Leuven, Belgium.
Phys Rev Lett. 2009 Feb 13;102(6):065502. doi: 10.1103/PhysRevLett.102.065502. Epub 2009 Feb 10.
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.
我们通过发射沟道实验和从头算总能量计算相结合的方法，报告了离子注入到锗中的铁、铜和银杂质的晶格位置。正如人们普遍预期的那样，这些过渡金属（TMs）中有一部分位于锗的替代位置上。不太常见的是，在六重配位键中心位置观察到了另一部分。从头算计算的形成热表明，这是替代TM杂质捕获空位的结果，空位自发地形成了分裂空位构型的杂质-空位复合体。我们还提出了一种将TM杂质从电活性替代位置转移到键中心位置的方法。
