Fundamental Interactions of Fe in Silicon: First-Principles Theory
Fundamental Interactions of Fe in Silicon: First-Principles Theory
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硅中 Fe 的基本相互作用：第一性原理理论
DOI：
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发表时间：
2007
期刊：
影响因子：
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通讯作者：
N. G. Szwacki
中科院分区：
文献类型：
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作者：
S. Estreicher;M. Sanati;N. G. Szwacki
间隙铁和铁受体对已得到充分研究，但 Si 中存在不良缺陷，因为它们是抵抗氢钝化的强复合中心。热退火通常会导致 Fe 沉淀。关于 Fe 与 Si 中的原生缺陷或常见杂质之间的相互作用的信息相对较少。我们提出了 Fe 与原生缺陷（空位、自填隙）和常见杂质（如 C、O、H 或 Fe）相互作用的第一性原理计算结果。目标是了解 Si 中 Fe 的基本化学性质，识别并表征所发生的复合物的类型。我们预测构型、电荷和自旋态、结合能和活化能，并估计能级的位置。讨论了钝化的可能性。
Interstitial iron and iron-acceptor pairs are well studied but undesirable defects in Si as they are strong recombination centers which resist hydrogen passivation. Thermal anneals often result in the precipitation of Fe. Relatively little information is available about the interactions between Fe and native defects or common impurities in Si. We present the results of first-principles calculations of Fe interactions with native defects (vacancy, self-interstitial) and common impurities such as C, O, H, or Fe. The goal is to understand the fundamental chemistry of Fe in Si, identify and characterize the type of complexes that occur. We predict the configurations, charge and spin states, binding and activation energies, and estimate the position of gap levels. The possibility of passivation is discussed.