“Exitonic” processes across hybrid interface of inorganic nano-crystal (NC) and organic molecules can underpin the efficiency of optoelectronic devices and give rise to novel approaches for optical up-conversion (UC). In the UC process, two low frequency photons are converted in to one high energy photon, this can overcome the Shockley–Queisser limit. One of these processes is a transfer of high excited triplet exciton in a NC to an organic molecule. While there is experimental evidence for the occurrence of this process, the mechanism of this transfer remains obscure. In this work we study an exciton transfer between a Lead-sulfide Nano-crystal coated with ligands and organic molecules by using constraint density functional theory. We found there are multiple triplet states which localized on the surface of the NC. Combined with experimental results, we hypothesis that while some of the states enhance the triplet transfer, the others serve as traps and hinder it. We combined our electronic structure calculations with molecular dynamics calculation to study the morphology of the NC surface.    <br/>

Triplet exciton transfer across the interface of colloidal Nano-structure and organic molecules

256th National Meeting (2018)

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