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

TitleDefect induced modification of the surface gap and optical properties of C(111)2 × 1 surface
Publication TypeJournal Article
Year of Publication2012
AuthorsShkrebtii, A. I., Marsili M., Heritage E., Pulci O., del Sole R., & Bechstedt F.
Keywordsab initio calculations; defects; density functional theory; diamond-like carbon; energy gap; infrared spectra; surface reconstruction; surface states; ultraviolet spectra; visible spectra
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.

JournalPhys. Status Solidi A
Volume209
Issue4
Pagination669 - 674
URLhttp://dx.doi.org/10.1002/pssa.201100695
Date Published2012/04
Citation Key1165