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首页> 外文期刊>Physical review >Ti, Fe, and Ni in Si and their interactions with the vacancy and the A center: A theoretical study
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Ti, Fe, and Ni in Si and their interactions with the vacancy and the A center: A theoretical study

机译：硅中钛，铁和镍及其与空位和A中心的相互作用的理论研究

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Transition-metal (TM) impurities from the 3d series have been a source of concern in Si technology for nearly 60 years. Surprisingly, numerous issues remain unresolved. In this first-principles theoretical study, we examine the properties of Ti and Ni at a similar level as that used in a recent study of Fe, except that larger supercells are used and that potential-energy surfaces are obtained using the nudged elastic band method (some Fe results have been updated). The equilibrium sites, spin and charge state(s), activation energies for diffusion, and gap levels of the isolated interstitial TMs (TM_i's) are calculated and match the measured ones when data are available. The interaction of a TM_i with a pre-existing vacancy (V) shows that the reaction TM_i+V →TM_s (substitutional TM) occurs with a large energy gain, yet smaller than the formation energy of the vacancy. The electrical properties of interstitial and substitutional TM impurities are opposite to each other. In particular, vacancies passivate or partially passivate Ti_i and Fe_i and thus may play unrecognized but beneficial roles in some processes commonly used by industry. A population analysis of the TM_s's shows that the 3d shell is not full, even in the case of Ni. The interaction of a TM with the A center ({O, V} pair) results in two nearly energetically degenerate configurations, the {TM_i,O,V} and the {TM_s,O_i} complexes.
机译：近3年来，来自3d系列的过渡金属（TM）杂质一直是硅技术中令人关注的问题。令人惊讶的是，许多问题仍未解决。在这一第一原理理论研究中，我们以与最近的Fe研究相同的水平研究了Ti和Ni的性质，不同之处在于，使用了较大的超级电池，并使用微带弹性带方法获得了势能面（某些铁的结果已更新）。计算平衡点，自旋和电荷状态，扩散的活化能以及孤立的间隙TM（TM_i）的能级，并在数据可用时与测得的间隙匹配。 TM_i与预先存在的空位（V）的相互作用表明反应TM_i + V→TM_s（取代的TM）以大的能量增益发生，但是小于空位的形成能。间隙和替代TM杂质的电性质彼此相反。尤其是，空位使Ti_i和Fe_i钝化或部分钝化，因此可能在工业上常用的某些过程中起到无法识别但有益的作用。对TM_s的总体分析显示，即使在Ni的情况下，3d壳也不充满。 TM与A中心（{O，V}对）的相互作用导致两个几乎能量简并的配置，{TM_i，O，V}和{TM_s，O_i}复合体。

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