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Self-Trapping of the Si(111)-(2×1) Surface Exciton

In: High Performance Computing in Science and Engineering ’02

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  • Michael Rohlfing

    (Universität Münster, Institut für Festkörpertheorie)

Abstract

We discuss the localization of the surface exciton at the Si(111)-(2×1) surface due to self-trapping, which leads to a characteristic temperature-dependent linewidth of the optical response and to a significant Stokes shift of the luminescence. Self-trapping results in this case from a structural relaxation in the excited state, caused by the interplay between electronic and geometric degrees of freedom. The most significant contribution to this effect comes from one single geometric deformation mode which is driven by the internal electronic charge transfer in the self-trapped exciton. To study these mechanisms we employ computational ab-initio techniques designed for excited states (density-functional theory and many-body perturbation theory), combined with tight-binding representations that allows us to simulate enlarged supercells containing several thousand atoms.

Suggested Citation

  • Michael Rohlfing, 2003. "Self-Trapping of the Si(111)-(2×1) Surface Exciton," Springer Books, in: Egon Krause & Willi Jäger (ed.), High Performance Computing in Science and Engineering ’02, pages 194-202, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-59354-3_16
    DOI: 10.1007/978-3-642-59354-3_16
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