The interface between surface-modified semiconducting nanoparticles and polymers often contributes to the limited efficiency of hybrid photovoltaic cells. We investigated the interfacial structure of cadmium sulfide nanoparticles capped with propyltrimethoxysilane (from methacryloxypropyltrimethoxysilane) in contact with several substituted poly(phenylene ethynylene)s to identify the preferred location of functional groups and the impact of covalent bonds between the polymer and the nanoparticle. Molecular dynamics (MD) simulation and photophysical measurements were employed. Polymers with long alkyl side chains containing hydroxyl groups were the best candidates to approach the trimethoxysilyl shell of the CdS nanoparticle surfaces and to form covalent linkages.

Interaction of subsituted poly(phenylene ethynylene) with core-shell CdS nanoparticles

244th National Meeting (2012)

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