Graphite-Like Surface Reconstruction on C{111} and Their Implication for n-type Diamond

Yanfa Yan, S. B. Zhang, M. M. Al-Jassim

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25 Scopus Citations


Surface reconstructions involving curved graphitic overlayer are proposed to be the missing transition state between the clean (2 × 1)- and fully hydrogenated (1 × 1)-diamond (111) surfaces. First-principles calculations show that surface graphitization causes changes in the H vibration frequency, in good agreement with experiment. Localized graphitization may also introduce voidlike planar defects that increase the surface-to-bulk ratio. We find that phosphorus solubility is significantly enhanced near the surface region. This provides an explanation for the recent experimental success on n-type diamond.

Original languageAmerican English
Article numberArticle No. 201401(R)
Pages (from-to)2014011-2014014
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
StatePublished - 15 Nov 2002

NREL Publication Number

  • NREL/JA-520-31592


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