论文标题
涉及硅中涉及间质碳和氧缺损的复合物的形成和解离反应
Formation and dissociation reactions of complexes involving interstitial carbon and oxygen defects in silicon
论文作者
论文摘要
我们提出了一项详细的第一原理研究，该研究探讨了沿相关反应和迁移路径的配置空间，涉及间质碳 - 氧气复合物的形成和解离，$ \ mathrm {c_ {i} o__ {i} o_ {i}}}} $ and $ \ mathrm {c_} $ \ mathrm {c_ {i} o_ {i}} $和$ \ mathrm {c_ {c_ {i} o_ {2i}} $的形成/解离机制是通过移动$ \ mathrm {c_ mathrm {c_ {c_ {i}} $ and and os/com by/com的late and oste late late late and and and and oste。 $ \ mathrm {c_ {i} o_ {i}} $和$ \ mathrm {c_ {c_ {i} o_ {2i}} $分别为较小的部分是2.3 ev和3.1 eV的最低激活能量和$ \ mathrm {c_ {c_ {i} o_ {i} o_ {i} o_ {i} o_ {i} o_ {c_ {c_ {c_ {i}} $的最低激活能量分别为3.1 ev。第一个与观察到的退火温度兼容$ \ mathrm {c_ {i} o_ {i}} $，该温度发生在400 $^{\ circ} $ c，低于$ \ mathrm {o_ {i}} $ diffusion的阈值。后者显着超过了$ \ mathrm {c_ {i} o_ {2i}} $（$ e _ {\ m atrm {a}} = 2.55 $ ev）的$ \ mathrm {c_ {i} o_ {2i}} $ ev）的测得的激活能量。我们提出，实际的退火机制而不是解离，涉及$ \ mathrm {c_ {i} o_ {2i}} $捕获间质氧，从而受$ \ mathrm {o_ {i}}} $（$ e _ _ _} $ _ {Mathrm的迁移屏障的控制。该研究还伴随着孔捕获横截面的测量，并捕获了$ \ mathrm {c_ {i} o_ {i}} $和$ \ mathrm {c_ {c_ {i} o_ {2i}} $的障碍。结合先前报道的数据，我们发现热力学供体跃迁直接与第一原理结果可比。这两个级别表现出紧密的特征，符合一个模型，其中$ \ mathrm {c_ {c_ {i} o_ {2i}} $的电子特征可以由$ \ mathrm {c_ {i} o_ {i} o_ {i}} $的$ \ mathrm {i} o_ {i}} $被附近的otterm the theard o atom所描述。
We present a detailed first-principles study which explores the configurational space along the relevant reactions and migration paths involving the formation and dissociation of interstitial carbon-oxygen complexes, $\mathrm{C_{i}O_{i}}$ and $\mathrm{C_{i}O_{2i}}$, in silicon. The formation/dissociation mechanisms of $\mathrm{C_{i}O_{i}}$ and $\mathrm{C_{i}O_{2i}}$ are found as occurring via capture/emission of mobile $\mathrm{C_{i}}$ impurities by/from O-complexes anchored to the lattice. The lowest activation energies for dissociation of $\mathrm{C_{i}O_{i}}$ and $\mathrm{C_{i}O_{2i}}$ into smaller moieties are 2.3 eV and 3.1 eV, respectively. The first is compatible with the observed annealing temperature of $\mathrm{C_{i}O_{i}}$ , which occurs at around 400 $^{\circ}$C, and below the threshold for $\mathrm{O_{i}}$ diffusion. The latter exceeds significantly the measured activation energy for the annealing of $\mathrm{C_{i}O_{2i}}$ ($E_{\mathrm{a}}=2.55$ eV). We propose that instead of dissociation, the actual annealing mechanism involves the capture of interstitial oxygen by $\mathrm{C_{i}O_{2i}}$, thus being governed by the migration barrier of $\mathrm{O_{i}}$ ($E_{\mathrm{m}}=2.53$ eV). The study is also accompanied by measurements of hole capture cross sections and capture barriers of $\mathrm{C_{i}O_{i}}$ and $\mathrm{C_{i}O_{2i}}$. In combination with previously reported data, we find thermodynamic donor transitions which are directly comparable to the first-principles results. The two levels exhibit close features, conforming to a model where the electronic character of $\mathrm{C_{i}O_{2i}}$ can be described by that of $\mathrm{C_{i}O_{i}}$ perturbed by a nearby O atom.
