论文标题
应变对σ3{111}硅晶界与氧杂质的相互作用的影响
Effect of Strain on Interactions of Σ3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles
论文作者
论文摘要
晶界（GB）与多晶硅中固有缺陷和/或杂质元素的相互作用在其电行为中起决定性作用。根据GB和缺陷的类型，应变在这些系统中起着重要作用。在此，考虑到菌株的全局和局部模型，研究了σ3{111} Si-GB的结构和电子性质之间的相关性。据观察，菌株的分布以及杂质原子的数量会改变材料的能量。然而，除非局部变形很高会诱导其他结构缺陷，否则所考虑的Si-GB的电子特性并不特别受菌株和氧杂质的影响。
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important role in these systems. Herein, the correlation between the structural and electronic properties of Σ 3{111} Si-GB in the presence of interstitial oxygen impurities is studied from the first-principles framework, considering the global and local model of strain. It is observed that the distribution of strain along with the number of impurity atoms modifies the energetics of the material. However, the electronic properties of the considered Si-GBs are not particularly affected by the strain and by the oxygen impurities, unless a very high local distortion induces additional structural defects.
