Electronic Structure of Si Doped by Rare-Earth Yb3+

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ABSTRACTThe electronic structure of Yb3+-doped Si is elucidated in terms of level repulsion between the Si vacancy's deep levels (and spectral density) and the Yb3+ levels, both for bulk Si and for small clusters. The 2F5/2 level of Yb3+ splits into a Γ8 level and a Γ6 level, with the Γ6 repelled most, by the nearby Γ6 (A1) level of the Si vacancy. The level-repulsion is either upwards or downwards in energy, depending on whether the Al-like vacancy level lies below or above this Yb3+ level. The 2F7/2 Yb 3+ level is split into Γ6, Γ7, and Γ8 sub-levels, all moving downwards in energy, with Γ6 moving most, again due to strong level repulsion from the nearby Al-like vacancy level, while the more-distant, higher-energy T2-like (Γ7 and Γ8) vacancy level produces a weaker repulsion. In small clusters, the Si-vacancy's wavefunctions and deep level energies are sensitive to cluster-size, and changes in them alter the level repulsion experienced by the Yb 3+ levels, even though the 4f electrons are localized.