Ligands that couple strongly to quantum dot (QD) electronic states can reduce or eliminate barriers to electron transport created by highly insulating native ligands. We have previously reported on one such strong coupling ligand, phenyldithiocarbamate (PTC), which selectively delocalizes the excitonic hole in CdSe, CdS, and PbS by mixing strongly with QD valence band electronic states. Here, we describe a computational pipeline for screening organic molecules for strong coupling with CdSe semiconductor nanocrystals. By conducting large scale screening on commercially available substances, we generate a flexible toolbox of organic molecules that can be used to design effective inorganic-organic hybrid devices.

Large scale screening of organic molecules for strong QD coupling

247th National Meeting (2014)

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