期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 35, 页码 24176-24184出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp02778d
关键词
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资金
- National Science Foundation of China [51273078, 51473063]
- Ministry of Science and Technology of China [2013CB834801, 2015CB655003]
- Graduate Innovation Fund of Jilin University [2014011]
Excited state properties play a key role in the photoluminescence (PL) and electroluminescence (EL) performance of organic light-emitting diode (OLED) materials. The solvatochromic effects were observed in a series of triphenylamine (TPA)-phenanthroimidazole (PI) derivatives with the increase of solvent polarity, accompanied by the transformation of an excited state character from the locally-excited (LE) state to the charge-transfer (CT) state in the emission spectra. The excited state properties were systematically investigated in these donor-acceptor systems using time-dependent density functional theory (TD-DFT). The hybridization and de-hybridization processes between LE and CT states were resolved with an increasing number of phenyls along horizontal and vertical directions, respectively. We provide a novel insight into the fine modulation of the excited-state characters and compositions in the donor-acceptor system for the new-generation, low-cost and high-efficiency fluorescent OLED materials.
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