Interactions of twin boundaries with intrinsic point defects and carbon in silicon
Interactions of twin boundaries with intrinsic point defects and carbon in silicon
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DOI：
10.1063/1.4819172
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发表时间：
2013-08
影响因子：
3.2
通讯作者：
Peter Käshammer;T. Sinno
中科院分区：
文献类型：
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作者：
Peter Käshammer;T. Sinno
尽管多晶硅 (mc-Si) 是目前用于制造光伏电池的最广泛使用的材料，但其电性能仍然受到多种类型缺陷的限制，这些缺陷以尚未完全了解的复杂方式相互作用。一个特别重要的现象是晶界与本征点缺陷或杂质原子（例如碳、氧、氮和各种类型的金属）之间的相互作用。在这里，我们使用经验分子动力学研究Σ3{111}、Σ9{221}和Σ27{552}孪晶界（占多晶硅中所有晶界的50%以上）与自填隙、空位和替代碳原子的相互作用。结果表明，孪晶边界点缺陷相互作用能随着孪晶级数的增加而增加，并且它们主要是有吸引力的。我们还发现，与替代碳的孪生边界相互作用具有高度的空间异质性，表现出与......强烈相关的交替排斥-吸引区域。
Although multicrystalline silicon (mc-Si) is currently the most widely used material for fabricating photovoltaic cells, its electrical properties remain limited by several types of defects, which interact in complex ways that are not yet fully understood. A particularly important phenomenon is the interaction between grain boundaries and intrinsic point defects or impurity atoms, such as carbon, oxygen, nitrogen, and various types of metals. Here, we use empirical molecular dynamics to study the interactions of Σ3{111}, Σ9{221}, and Σ27{552} twin boundaries, which account for over 50% of all grain boundaries in mc-Si, with self-interstitials, vacancies, and substitutional carbon atoms. It is shown that twin boundary-point defect interaction energies increase with twinning order and that they are predominantly attractive. We also find that twin boundary interactions with substitutional carbon are highly spatially heterogeneous, exhibiting alternating repulsive-attractive regions that correlate strongly wi...