• Title/Summary/Keyword: Electron-transfer

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Electronic and carrier transport properties of small molecule donors

  • Valencia-Maturana, Ramon;Pao, Chun-Wei
    • Coupled systems mechanics
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    • v.6 no.1
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    • pp.75-96
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    • 2017

  • As electron donor/acceptor materials for organic photovoltaic cells, small-molecules donors/acceptor are attracting more and more attention. In this work, we investigated the electronic structures, electrochemical properties, and charge carrier transport properties of four recently-synthesized small-molecule donors/acceptor, namely, DPDCPB (A), DPDCTB (B), DTDCPB (A1), and DTDCTB (B1), by a series of ab initio calculations. The calculations look into the electronic structure of singly oxidized and reduced molecules, the first anodic and cathodic potentials, and the electrochemical gaps. Results of our calculations were in accord with those from experiments. Using Marcus theory, we also computed the reorganization energies of hole/electron hoppings, as well as hole/electron transfer integrals of multiple possible molecular dimer configurations. Our calculations indicated that the electron/hole transport properties are very sensitive to the relative separations/orientations between neighboring molecules. Due to high reorganization energies for electron hopping, the hole mobilities in the molecular crystals are at least an order of magnitude higher than the electron mobilities.

  • https://doi.org/10.12989/csm.2017.6.1.075 인용 KSCI

Bond Distortion and Electron States in Charged $C_{60}{^2-}$

  • Fu, Rong-Tang;Fu, Rou-Li;Lee, Kee-Hag;Sun, Xin;Ye, Hong-Juan
    • Bulletin of the Korean Chemical Society
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    • v.14 no.6
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    • pp.740-743
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    • 1993

  • By considering both electron-electron and electron-lattice interactions, the effect of charge transfer on the bond structure and electronic states of $C_{60}$ is studied without configuration limitation. The results show that the electron-electron interaction does not eliminate the layer structure of the bond distortion and the self-trapping of transferred electrons. For charged ${C_{60}}^{2-}$, there exist two localized electronic states, which possess laminar wave functions, and four nonequivalent groups of carbon atoms, which induce a fine-structure in the NMR spectrum line.

  • https://doi.org/10.5012/bkcs.1993.14.6.740 인용 PDF