Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 24, Issue 48, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/24/48/485001
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Funding
- NSF [DMR 0903225, EPS 0554328]
- Irish Research Council for Science Education and Technology [RS/2005/50]
- Spanish MICIIN [FIS-16046]
- West Virginia University Research Corporation
- West Virginia EPSCoR Office
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We present new data on the potassium-induced semiconducting to metallic transition of the silicon-terminated beta-SiC(100) c(4 x 2) surface, resulting from density functional theory simulations. We have analysed many different SiC(100)-K surface topologies, corresponding to K coverages ranging from 0.08 to 1.25 monolayers (ML), paying special attention to the 2/3 ML and 1 ML cases where a metal-insulator transition has been reported to occur. We find that the SiC(100)-K surface is metallic in all the cases. In spite of that, the potassium layer shows a very low density of states in the semiconductor gap up to potassium coverages of similar to 1 ML, beyond which the potassium layer undergoes a transition to metallic behaviour, explaining the experimental observation. We propose a new atomic model for the surface reconstruction of the 1 ML case which is lower in total energy than the previously suggested model based on linear potassium chains.
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