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Electronic Structure of Si Doped by Rare-Earth Yb3+

  • Shang Yuan Ren (a1) and John D. Dow (a1)

Abstract

The 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.

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[1] Hjalmarson, H. P., Vogl, P., Wolford, D. J., and Dow, J. D., Phys. Rev. Letters 44, 810 (1980); see also W. Y. Hsu, J. D. Dow, D. J. Wolford, and B. G. Streetman, Phys. Rev. B 16, 1597 (1977).
[2] We use the notation of Tinkham, M., Group Theory and Quantum Mechanics, (McGraw-Hill, New York, 1964).
[3] Ren, S. Y. and Dow, J. D., to be published.
[4] Vogl, P., Hjalmarson, H. P., and Dow, J. D., J. Phys. Chem. Solids 44, 365 (1983).
[5] Takegahara, K., Aoki, Y., and Yanase, A., J. Phys. C 13, 583 (1980).
[6] Harrison, W. A. and Straub, G. K., Phys. Rev. B 36, 2695 (1987); G. K. Straub and W. A. Harrison, Phys. Rev. B 31, 7668 (1985).
[7] Ren, S. Y. and Dow, J. D., Phys. Rev. B 45, 6492 (1992).

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Electronic Structure of Si Doped by Rare-Earth Yb3+

  • Shang Yuan Ren (a1) and John D. Dow (a1)

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