This talk provides an overview of first principles assessment of structure-to-property relation in graphene quantum dots. Specifically, structural modification of ligands, choice of either armchair or zigzag edges, and size of graphene quantum dot allow to increase lifetime of the excited states up to 100ps. The effect of slowing down the relaxation is rationalized by weak coupling of excited states near the band edge to to phonon modes. The modeling of electron–phonon interactions is based on a state-of-the-art method combining the reduced density matrix formalism with linear response theory. The results provide guidance to control excited state lifetimes

Manipulating the phonon bottleneck in graphene quantum dots

256th National Meeting (2018)

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