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Issue 35, 2020
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Spectral shift, electronic coupling and exciton delocalization in nanocrystal dimers: insights from all-atom electronic structure computations

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Abstract

Delocalization of excitons promoted by electronic coupling between clusters or quantum dots (QD) changes the dynamical processes in nanostructured aggregates enhancing energy transport. A spectroscopic shift of the absorption spectrum upon QD aggregation is commonly observed and ascribed to quantum mechanical coupling between neighbouring dots but also to exciton delocalization over the sulphur-based ligand shell or to other mechanisms as a change in the dielectric constant of the surrounding medium. We address the question of electronic coupling and exciton delocalization in nanocrystal aggregates by performing all-atom electronic structure calculations in models of colloidal QD dimers. The relation between spectral shift, interdot coupling and exciton delocalization is investigated in atomistic detail in models of dimers formed by CdSe clusters kept together by bridging organic ligands. Our results support the possibility of obtaining exciton delocalization over the dimer and point out the crucial role of the bridging ligand in enhancing interdot electronic coupling.

Graphical abstract: Spectral shift, electronic coupling and exciton delocalization in nanocrystal dimers: insights from all-atom electronic structure computations

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Supplementary files

Article information


Submitted
28 heinä 2020
Accepted
07 elo 2020
First published
18 elo 2020

Nanoscale, 2020,12, 18124-18136
Article type
Paper

Spectral shift, electronic coupling and exciton delocalization in nanocrystal dimers: insights from all-atom electronic structure computations

M. Coden, P. De Checchi and B. Fresch, Nanoscale, 2020, 12, 18124
DOI: 10.1039/D0NR05601D

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