Atomic level understanding of site-specific interactions in Polyaniline/TiO2 composite

摘要

The results of spin-polarized density functional theory calculations findthat band gap engineering can be achieved by site-specific interactions in acomposite consisting of polyaniline and TiO2 nanoparticles. Interactions in thecomposite matrix are found to be mediated by Ti atoms inducing dependency oflocation of the conduction band minimum on the polyaniline site which is beingprobed by TiO2. This dependency is due to subtle changes in the nature ofvalance or conduction states near Fermi level introduced by the interactingmatrix sites. The results therefore suggest that optimization of the synthesisparameters at atomic level can be an effective way to improve performance of aphotovoltaic device based on PAni- TiO2 composite.