期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 4, 期 1, 页码 1-6出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz301878y
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资金
- National Science Foundation of the United States [CHE-1035196]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1300118] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1035196] Funding Source: National Science Foundation
Nonadiabatic molecular dynamics combined with time-domain density functional theory are used to study electron transfer (ET) from a CdSe quantum dot (QD) to the C-60 fullerene, occurring in several types of hybrid organic/inorganic nanocomposites. By unveiling the time dependence of the ET process, we show that covalent bonding between the QD and C-60 is particularly important to ensure ultrafast transmission of the excited electron from the QD photon-harvester to the C-60 electron acceptor. Despite the close proximity of the donor and acceptor species provided by direct van der Waals contact, it leads to a notably weaker QD-C-60 interaction than a lengthy molecular bridge. We show that the ET rate in a nonbonded mixture of QDs and C-60 can be enhanced by doping. The photoinduced ET is promoted primarily by mid- and low-frequency vibrations. The study establishes the basic design principles for enhancing photoinduced charge separation in nanoscale light harvesting materials.
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