期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 46, 页码 23126-23133出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp207968b
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资金
- SANS [FP7-NMP-2009, 246124]
- ESCORT [FP7-ENERGY-2010, 261920]
The molecular structures and electronic and optical properties of 2,2'7,7'-tetrakis-(N,N-di-p-methoxyphenyl amine)-9,9'-spirobifluorene (spiro-MeOTAD) in different oxidation states have been investigated by means of DFT/TDDFT methods. Spiro-MeOTAD has been demonstrated to be an efficient hole-transport material (HTM) in organic lightemitting devices (OLEDs) and in solid-state dye-sensitized solar cells (ssDSCs), and to date spiro-MeOTAD, has yielded the highest ssDSC efficiency. The spiro-MeOTAD radical cation exhibits long-term stability, even though the 2+ and 4+ formal oxidation states are accessible. DFT and TDDFT allow the characterization of the excited states involved in the absorption processes of the spiro-MeOTAD-derived cations, an important aspect considering that the oxidized species absorb in the visible region. The excellent agreement between theory and experiment for both neutral' spiro-MeOTAD and its oxidized forms opens the possibility for identifying the features that make it an efficient HTM, thus helping in the design of chemically modified or substituted spirobifluorenes.
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