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Structural relaxation of vacancies in amorphous silicon

机译:非晶硅中空位的结构弛豫

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We have studied the structural relaxiation of vacancies in amorphous silicon (a-Si) using a tight-binding molecular-dynamics method. The most significant difference between vacancies in a-Si and those in crystalline silicon (c-Si) is that the deep gap states do not show up in a-Si and those in crystalline silicon (c-Si) is that the deep gap states do not show up in a-Si.This difference is explained through the unusual behaivor of the structural relaxation near the vacancies in a-Si,which enhances the sp~2 + p bonding near the band edges.We have also observed that the vacancies do not migrate below 450 K although some of them can still be annihilated,particularly at high defect density due to large structural relaxation.
机译:我们使用紧密结合分子动力学方法研究了非晶硅(A-Si)中空位的结构松弛。 A-Si空缺与结晶硅(C-Si)之间的最显着差异是,深隙状态不显示在A-Si中,并且晶体硅(C-Si)中的那些是深隙状态不要出现在A-Si中。这一差异是通过A-Si中空位附近的结构放松的不寻常的代表来解释,这在乐队边缘附近增强了SP〜2 + P。我们也观察到空缺不要迁移到450 k以下,尽管它们中的一些仍然可以被歼灭,特别是由于结构松弛而导致的高缺陷密度。

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