First-principles investigations of nitrogen-doping effects on defect aggregation processes in Czochralski Si
First-principles investigations of nitrogen-doping effects on defect aggregation processes in Czochralski Si
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DOI：
10.1063/1.1858057
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发表时间：
2005-03-01
影响因子：
3.2
通讯作者：
Wada, K
中科院分区：
文献类型：
--
作者：
Taguchi, A;Kageshima, H;Wada, K
从理论上研究了氮掺杂对直拉硅单晶中空位聚集和氧沉淀过程的影响。通过第一性原理计算，我们研究了由空位（V）、氧（O）和N形成的各种复合物的稳定原子构型和形成能。结果发现，V和O形成稳定的复合物，但一些O捕获过程是吸热的，这表明V聚集优先发生，导致空穴生长。在N、V配合物中，最稳定的配合物{N-2-V-2}能有效地捕获多个氧原子，形成稳定的{N-2-V-2-O-n}配合物。稳定的{N-2-V-2-O-n}配合物可能成为O沉淀的异质形核位置，表明N掺杂驱动了O的聚集。这是一致的实验观察到的O沉淀物的形成，由于N掺杂增强。实验观察到的形状变化的空隙可能是由于各向异性的空隙生长起源于N和N-O参与空隙形成过程中的增长。(C)2005年美国物理学会。
We theoretically investigated the nitrogen (N)-doping effect on vacancy aggregation and oxygen precipitation processes in Czochralski Si. By using first-principles calculations, we investigated stable atomic configurations and formation energies of various complexes formed by vacancies (V), oxygen (O), and N. It was found that V and O form stable complexes, but some O capture processes are endothermic, suggesting that the V aggregation preferentially occurs, resulting in void growth. It was also found that the {N-2-V-2} complex, which is already known as the most stable complex among N and V complexes, effectively captures several O atoms, and then forms stable {N-2-V-2-O-n} complexes. The stable {N-2-V-2-O-n} complexes may become the heterogeneous nucleation sites of the O precipitates, suggesting that the N doping drives the aggregation of O. This is consistent with the experimentally observed enhancement of O precipitate formation due to N doping. The experimentally observed shape change of the void may be due to anisotropic void growth originating from the N and N-O involved in void formation during the growth. (C) 2005 American Institute of Physics.