DFT study of spin states on bare and partially hydrogenated Si(111) and Si(100) surfaces

Terry J. Frankcombe*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    1 Citation (Scopus)

    Abstract

    Density functional theory calculations have been performed on slabs of crystalline silicon. The unreconstructed (111) and 2 x 1 reconstructed (100) surfaces have been studied. Starting from surfaces wholly passivated with hydrogen, selected sites were unpassivated to yield small clusters of unpaired spins corresponding to dangling bonds. A range of spin densities were converged for each cluster of dangling bonds to investigate the energetics of different spin patterns in these isolated clusters of dangling bonds. The results were broadly consistent with antiferromagnetic coupling between the spins, only mildly affected by the geometric and electronic effects of the surrounding surface bond passivation. (Figure Presented).

    Original languageEnglish
    Pages (from-to)26926-26930
    Number of pages5
    JournalJournal of Physical Chemistry C
    Volume118
    Issue number46
    DOIs
    Publication statusPublished - 20 Nov 2014

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