Modeling the series of ( n × 2 ) Si - rich reconstructions of β – SiC ( 001 ) : a prospective atomic wire ?

Modeling the series of (n×2) Si-rich reconstructions of β–SiC(001): a prospective atomic wire? Abstract We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3×2) reconstruction of the β–SiC(001) surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is unambiguously favored for all reasonable values of Si chemical potential. We then use structures derived from the TAADM parent to model the silicon lines that are observed when the (3×2) reconstruction is annealed (the (n×2) series of reconstructions), using a density-functional-tight-binding method. We find that as we increase n, and so separate the lines, a structural transition occurs in which the top addimer of the line flattens. We also find that associated with the separation of the lines is a large decrease in the HOMO-LUMO gap, and that the HOMO state becomes quasi-one-dimensional. These properties are qualititatively and quantitatively different from the electronic properties * 1 of the original (3×2) reconstruction.