期刊
PHYSICAL REVIEW B
卷 85, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.054301
关键词
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资金
- MEXT, Japan
- World Premier International Research Center Initiative (WPI), MEXT, Japan
- Grants-in-Aid for Scientific Research [21244045] Funding Source: KAKEN
Electron transfer in fullerene aggregates plays a key role in organic solar cells and organic transistors. Electron transfer overcoming a potential barrier is proposed to occur during the charge separation in organic solar cells. We analyze the electron transfers in C-60 aggregates using quantum dynamics calculations based on a first-principles parameterization, where the transfer integral and the vibronic coupling of C-60 aggregates are determined using density functional theory. We particularly focus on the role of intermolecular charge delocalization on the electron transfer from lower-to higher-potential sites. The quantum coherence between coupled C-60 molecules stabilizes the polaron delocalized over several molecules, in conjunction with the relaxation of the intermolecular coordinates, thereby facilitating electron transport ascending the potential.
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