期刊
ELECTROCHIMICA ACTA
卷 85, 期 -, 页码 509-523出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2012.08.039
关键词
Push-pull porphyrins; Multiple redox centres; Effective conjugation; HOMO and LUMO tuning; Dye-sensitized solar cells
资金
- CARIPLO (2008: Progettazione e utilizzo di nuovi materiali organometallici o di coordinazione per celle solari organiche di terza generazione)
- Italian MIUR (PRIN 2008: Progettazione e sviluppo di nuovi componenti per celle solari a semiconduttori sensibilizzati ad alta efficienza)
- SANS [FP7-NMP-2009, 246124]
- Istituto Italian di Tecnologia, Platform Computation, Project SEED 2009 HELYOS
Push-pull Zn(II)-porphyrinates have recently shown attracting performances as light harvesting systems in dye-sensitized solar cells (DSSCs). To fully exploit their intrinsically high efficiency it is important to finely tune their HOMO and LUMO levels, which can be achieved by proper choice of the push and pull substituents. Of course such target-oriented molecular design requires the availability of reliable relationships between molecular structure and electronic properties; therefore we have carried out a combined electrochemical, spectroscopic and computational investigation on a wide, systematic range of Zn(II)-porphyrinates 5,15 meso substituted with phenylethynyl linkers, including a first symmetric series carrying on the opposite terminals the same substituent (-N(CH3)(2), -OCH3, -COOCH3, -COOH, -NO2); and a second push-pull one, with the terminal positions carrying one donor and one acceptor group belonging to the series above. Moreover, two suitably modified porphyrins allowed evaluation of the effects of (i) the presence or absence of the phenyl group in the linker between the porphyrin core and the acceptor group, and (ii) the effect of perfluorination on the same phenyl group. A rationalization scheme is proposed encompassing the whole porphyrin set, affording inter alia interesting clues on the different localization of the redox centres and effective conjugation between the porphyrin core and the side chains as a function of the molecular design. (C) 2012 Elsevier Ltd. All rights reserved.
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