4:00 PM - 4:15 PM
[12p-A402-11] An investigation of interfacial morphology dependence of charge-transfer states by large-scale excited-state calculations
Keywords:organic thin-film solar cell, excited-state calculations, interfacial CT states
Large-scale excited-state calculations were performed for edge-on and face-on orientations of pentacene/C60 interfaces to investigate the dependence of interfacial morphologies on the charge-transfer states. The method is based on fragment molecular orbital method and many-body Green's function theory and can incorporate polarization and delocalization effects in the excited-state calculations. We will report on the polarization energy and the extent of delocalization of CT states for the edge-on and face-on interface structures.