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Defect induced modification of the surface gap and optical properties of C(111)2 × 1 surface

Authors

  • A. I. Shkrebtii,

    Corresponding author
    1. University of Ontario, Institute of Technology, Oshawa, ON, Canada L1H 7L7
    • Phone: +1 905 721 3050, Fax: +1 905 721 3304
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  • M. Marsili,

    1. European Theoretical Spectroscopy Facility (ETSF), Centro Joxe Mari Korta, Avenida de Tolosa 72, 20018 Donostia-San Sebastian, Spain
    2. Dipartimento di Fisica, Università di “Tor Vergata,” 00133 Roma, Italy
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  • E. Heritage,

    1. University of Ontario, Institute of Technology, Oshawa, ON, Canada L1H 7L7
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  • O. Pulci,

    1. European Theoretical Spectroscopy Facility (ETSF), Centro Joxe Mari Korta, Avenida de Tolosa 72, 20018 Donostia-San Sebastian, Spain
    2. Dipartimento di Fisica, Università di “Tor Vergata,” 00133 Roma, Italy
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  • R. Del Sole,

    1. European Theoretical Spectroscopy Facility (ETSF), Centro Joxe Mari Korta, Avenida de Tolosa 72, 20018 Donostia-San Sebastian, Spain
    2. Dipartimento di Fisica, Università di “Tor Vergata,” 00133 Roma, Italy
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  • F. Bechstedt

    1. Dipartimento di Fisica, Università di “Tor Vergata,” 00133 Roma, Italy
    2. Friedrich Schiller Universität, Max-Wien-Platz 1, 07743 Jena, Germany
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Abstract

To resolve the long standing controversy between experimentally measured reflectance anisotropy (RA) of C(111)2 × 1 surface and theoretically calculated optical response, we demonstrated that defects at the C(111) surface in the form of minor hydrogen contamination, missing carbon atoms and/or terraces can be responsible for the appearance of the gap between the surface states, which is absent for the Pandey reconstructed ideal C(111)2 × 1. Ab initio DFT LDA calculations for such non-ideal systems indeed demonstrate that even 6% of residual hydrogen (which is below the standard experimental detection limits) or 40 Å wide terraces are enough to sufficiently open the surface gap and account for the observed optical anisotropy.

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