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Theoretical studies of self-diffusion and dopant clustering in semiconductors

机译：半导体中自扩散和掺杂物团簇的理论研究

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Density functional theory studies have been per-formed to investigate the mechanisms of self-diffusion in Ge and the clustering of B in Si. In the case of self-diffusion of Ge, we find within the harmonic transition state theory a diffusion prefactor for the vacancy mechanism which is in good agreement with experimental values. However, the activation energy is underestimated by nearly 1 eV when the PW91 functional is used. We propose a cluster correction procedure involving the hybrid B3LYP functional which leads to an activation energy of 3.1 eV in agreement with experiment. The contribution of interstitial and exchange mechanisms is negligible. The reaction pathway for the B cluster formation in Si has also been studied. The cluster B3I2 has been identified as an intermediary in the formation of B3I-, a dominant cluster. The dimer method is found to be effective for finding transition states for complex systems. All of the steps identified to date have been shown to be diffusion limited. [References: 27]
机译：已经进行了密度泛函理论研究，以研究Ge中自扩散和Si中B团聚的机理。在锗的自扩散情况下，我们在谐波跃迁状态理论中发现了空位机理的扩散因子，该扩散因子与实验值非常吻合。但是，使用PW91功能时，活化能低估了将近1 eV。我们提出了一种涉及混合B3LYP功能的聚类校正程序，该程序与实验相一致，其激活能为3.1 eV。间隙和交换机制的贡献可忽略不计。还研究了硅中B团簇形成的反应途径。集群B3I2已被确定为B3I-（主导集群）形成的中介。发现二聚体方法对于发现复杂系统的过渡状态是有效的。迄今为止确定的所有步骤均已证明受扩散限制。 [参考：27]

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