Molecular Dynamics Study of Phthalocyanine and Sulfonated-Phthalocyanine and C60 Interface

Organic photovolatics (OPV) hold promise as cheap large-area technology for power generation.~The fundamental mechanism of power conversion in~OPV is dominated by interfacial processes such as~charge transfer and charge separation.~The energetics and dynamics of these processes depend on the morphology of the donor and acceptor (DA) interfaces.~In experiments, these DA complexes are usually deposited on metal surfaces using spin coating or similar technique.~To understand the morphology of interface and growth of the OPV on surface,~we use molecular dynamics~simulations with various layers of phthalocyanine and sulfonated phthalocyanine molecules on a Ag(111) surface. We examine the~effect of sulfonation on the morphology of thin films. By introducing the acceptor molecules such as C60 in~various~concentrations we examine the variation in the morphology of OPV films with the different forms~of phthalocyanine surfaces. We then select a few configurations of the DA complexes from the molecular~dynamics trajectories and~determine the charge transfer energies and the transport gap at the quantum mechanical~level. Finally, by~averaging over the configuration we obtain insights into the charge transfer energetics~and the energy level alignments at the organic DA interface.