Premium
Defect induced modification of the surface gap and optical properties of C(111)2 × 1 surface
Author(s) -
Shkrebtii A. I.,
Marsili M.,
Heritage E.,
Pulci O.,
Del Sole R.,
Bechstedt F.
Publication year - 2012
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201100695
Subject(s) - anisotropy , surface (topology) , ideal (ethics) , ab initio quantum chemistry methods , ab initio , materials science , hydrogen , molecular physics , residual , condensed matter physics , chemistry , optics , physics , geometry , molecule , philosophy , mathematics , organic chemistry , epistemology , algorithm , computer science
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.