Structural and electronic properties of the SiC (100) surfaces

Abstract

In this work, we present our preliminary ab initio results for the structural and electronic properties of both Si- and C-terminated SiC (100) surfaces in (2×1) and c(2×2) reconstruction patterns. Based on our results, we found that the Si-terminated surfaces are dominated by weak bonded Si-dimers, which are stabilized only at Si-rich conditions, leading to (3×2) or more complex reconstruction patterns, as verified experimentally. Also, our results show that the C-terminated surfaces is characterized by strong triply-bonded C-dimers, in a c(2×2) reconstruction pattern, which consists of C2 pairs over Si bridge sites, in agreement with experimental results.