The creation of ordered organic-semiconductor interfaces on many commonly used semiconductor surfaces poses a significant challenge due to the large number of reaction products that can be formed with small conjugated molecules on these surfaces. In this Letter, we employ ab initio molecular dynamics simulations to investigate the reaction between the SiC(100)-c(2×2) surface and 1,3-cyclohexadiene. By generating detailed free-energy profiles for different possible reaction channels, we find that one of the products, a [4+2] intradimer adduct, is thermodynamically highly favored over other adducts that could potentially form on this surface, suggesting that this product state could form the basis of an ordered interfacial structure. Further investigation of an example of such an ordered structure, again using ab initio molecular dynamics, reveals that this structure is stable at room temperature.
ASJC Scopus subject areas
- Materials Science(all)
- Physical and Theoretical Chemistry