Deactivation mechanism of In atoms doped in a Si crystal and reactivation due to codoping with B and C
Deactivation mechanism of In atoms doped in a Si crystal and reactivation due to codoping with B and C
复制标题
Si晶体中掺杂In原子的失活机制及B、C共掺杂引起的再激活
DOI：
10.1103/physrevb.71.205205
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发表时间：
2005
影响因子：
3.7
通讯作者：
N. Aoki
中科院分区：
文献类型：
--
作者：
J. Yamauchi;N. Aoki
我们提出第一性原理计算的结果，以阐明硅 (Si) 中铟 (In) 原子的活化和失活机制。 In 原子之间的相互作用被发现具有吸引力，并导致自发形成稳定且电不活跃的最近邻取代 (NNS) 簇，与 Si 中的硼原子相比，它是导致电活性低得多的原因。发现NNS团簇形成的元素过程是放热的，其激活势垒是放热的，这与从间隙In到间隙Si取代In的踢出反应相当。我们发现，硼（B）和碳（C）与In共掺杂使非活性团簇变得不稳定，并且可以有效地增加电活性。 In的激活/失活机制与团簇（In-In、In-B、In-C）的电子和弹性能有关，这在紧束缚近似的框架中得到了清楚的解释。此外，我们还给出了 Si 中 In-B 和 In-C 团簇振动特性的计算结果。
We present results of first-principles calculations to clarify the activation and deactivation mechanism of indium (In) atoms in silicon (Si). The interaction between In atoms is found to be attractive and leads to spontaneous formation of the stable and electricallyinactivenearest neighbor substitutional (NNS)cluster, which is responsible for the much lower electrical activity compared with that for the boron atoms in Si. An elemental process of the formation of the NNScluster is found to be exothermic and its activation barrier is, which is comparable to thatof the kick-out reaction from an interstitial In to a substitutional In with an interstitial Si. We found that codoping boron (B) and carbon (C) with In makes the inactivecluster unstable, and is efficient to increase the electrical activity. The activation∕deactivation mechanism of In is relevant to electronic and elastic energy of the clusters (In‐In,In‐B,In‐C), which is clearly explained in the framework of the tight-binding approximation. In addition, we present the results of calculations for the vibrational properties of In‐B and In‐C clusters in Si.