We performed molecular dynamics simulations of 3.5nm CdSe nanocrystals (NC) with amine ligands of varied lengths as an illustration of the type of quantum dots that might be used to enhance the efficiency of silicon photovoltaics. We find that ligands beyond a certain size tend to coat the surface of the NC, forming an amorphous spaghetti-like layer rather than the conventional picture of a "spiky ball". This results in a reduction in the thickness of such a layer. We examine how this could give rise to a reduced dot-to-dot distance without the need for interdigitation and patchy sphere behavior in the superstructure packing.

Ligand structure of passivated quantum dots

251st National Meeting (2016)

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