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The flexibility of III-V compounds for bandgap and density of state engineering make them ideal to study hybrid organic-inorganic interfaces for photovoltaics. In this dissertation, we studied charge transfer in a prototype hybrid system based on n-type GaAs and a typical hole transporting conjugated polymer Poly(3hexylthiophene-2,5-diyl) (P3HT). We have chosen a GaAs/P3HT prototype system because it is an interesting localized/delocalized system where conjugated polymer with discrete, localized orbitals meets inorganic semiconductor with continuous bands of delocalized quantum states. We investigate the interfacial properties by studying energy level alignment, charge photogeneration and photoinduced charge transfer between P3HT and GaAs. We approach this problem from both theoretical and experimental points of view. By density functional theory (DFT) calculations and combining various spectroscopy measurements, we predict the energetic alignment and measure dynamics of excited states.

Ultrafast charge transfer at GaAs/P3HT as a model system for hybrid organic-inorganic heterointerfaces