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The different behavior of nitrogen and phosphorus as n-type dopants in SiC

机译：SiC中氮和磷作为n型掺杂剂的不同行为

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In this work, the experimentally observed differences in the behavior of nitrogen and phosphorus as n-type dopants in silicon carbide have been investigated within the framework of density functional theory. A key to the understanding of complex formation is the investigation of the dynamics of these dopant atoms. We have found essential differences in the recombination behavior of nitrogen and phosphorus atoms with vacancies. In contrast to nitrogen, which prefers to be built in on the carbon site exclusively (N-C), our dynamical calculations show phosphorus to be built in on both substitutional lattice sites (P-Si and P-C). By this, P-C-containing complexes should be considered as possible candidates for P-related electron paramagnetic resonance spectra in 6H-SiC which up to now have not been explained consistently. Furthermore, we explain why the formation of inactive complexes is likely in case of nitrogen but not in case of phosphorus. (C) 2003 Elsevier B.V. All rights reserved. [References: 12]
机译：在这项工作中，已在密度泛函理论的框架内研究了实验观察到的氮和磷作为碳化硅中n型掺杂剂的行为差异。理解复合物形成的关键是研究这些掺杂原子的动力学。我们发现氮和磷原子的空位重组行为存在本质差异。与倾向于只在碳位点（N-C）上内置的氮相反，我们的动力学计算表明磷在两个取代晶格位点（P-Si和P-C）上都内置了磷。通过这种方式，应该将含P-C的配合物视为6H-SiC中P相关电子顺磁共振光谱的可能候选物，到目前为止，该光谱尚未得到一致的解释。此外，我们解释了为什么在氮的情况下很可能形成无活性的配合物，而在磷的情况下却不可能。 （C）2003 Elsevier B.V.保留所有权利。 [参考：12]

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