Metallization of the potassium overlayer on the β-SiC(100) c(4 × 2) surface

J Phys Condens Matter. 2012 Dec 5;24(48):485001. doi: 10.1088/0953-8984/24/48/485001. Epub 2012 Oct 22.

Abstract

We present new data on the potassium-induced semiconducting to metallic transition of the silicon-terminated β-SiC(100) c(4 × 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 ~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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.