Research Article

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2018, 11(1): 142–150

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https://doi.org/10.1007/s12274-017-1613-4

Hybridized electronic states between CdSe nanoparticles and conjugated organic ligands:A theoretical and ultrafast photo-excited carrier dynamics study

Tersilla Virgili1 (*), Arrigo Calzolari2, Inma Suárez López1, Alice Ruini2,3, Alessandra Catellani2, Barbara Vercelli4, and Francesco Tassone5 (*)

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1 IFN –CNR, c\o Dipartimento di Fisica Politecnico di Milano, 20132 Milano, Italy
2 Istituto Nanoscienze CNR-NANO-S3, Via Campi 213/A, I-41125 Modena, Italy
3 Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via Campi, 213/a, I-41125 Modena, Italy
4 Istituto di Chimica della Materia Condensata e di Tecnologie per l’Energia, ICMATE-CNR SS di Milano, Via Cozzi 53, 20125 Milano, Italy
5 Center for Nano Science and Technology @Polimi, Istituto Italiano di Tecnologia, Via Pascoli 70/3, 20133 Milano, Italy

Keywords: hybrid layer-by-layer film, ultrafast spectroscopy, CdSe nanoparticles, molecular orbitals, density functional theory
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ABSTRACT Formation of densely packed thin films of semiconductor nanocrystals is advantageous for the exploitation of their unique optoelectronic properties for real-world applications. Here we investigate the fundamental role of the structure of the bridging ligand on the optoelectronic properties of the resulting hybrid film. In particular, we considered hybrid films formed using the same CdSe nanocrystals and two organic ligands that have the same bidentate dithiocarbamate binding moiety, but differ in their bridging structures, one bridged by ethylene, the other by phenylene that exhibits conjugation. Based on the results of photoexcited carrier dynamics experiments combined with theoretical calculations on the electronic states of bridged CdSe layers, we show that only the phenylenebased ligand presents a strong hybridization of the molecular HOMO state with CdSe layers, that is a marker of formation of an effective bridge. We argue that this hybridization spread favors the hopping of photo-excited carriers between nanocrystals, which may explain the reported larger photo-currents in phenylene-based hybrid films than those observed in ethylene-based ones.
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Hybridized electronic states between CdSe nanoparticles and conjugated organic ligands:A theoretical and ultrafast photo-excited carrier dynamics study. Nano Res. 2018, 11(1): 142–150 https://doi.org/10.1007/s12274-017-1613-4

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