研究目的
To synthesize and test an asymmetrical, push–pull phthalocyanine bearing bulky tert-butylcarbazolyl moieties as electron donor and carboxylic acid as anchoring group as a photosensitizer in dye-sensitized solar cells (DSSC).
研究成果
The introduction of bulky carbazolyl substituents is a good strategy to reduce the dye aggregation but its low absorption in the visible range and the low amount of dyes attached on the TiO2 surface may explain the poor photovoltaic parameters.
研究不足
The photovoltaic parameters of the solar cells were disappointing, with poor efficiencies related to a low Jsc. The low absorption in the visible range and the low amount of dyes attached on the TiO2 surface may explain the poor photovoltaic parameters.
1：Experimental Design and Method Selection
The study involved the synthesis of an asymmetrical phthalocyanine (tCzZnPc1) bearing six tert-butylcarbazolyl moieties and one carboxyl group, and its incorporation into DSSCs as a photosensitizer. The methodology included DFT studies to understand the geometrical configuration, electronic distributions, and frontier orbital energies of tCzZnPc1.
2：Sample Selection and Data Sources
The samples included the newly synthesized tCzZnPc1 and its precursors. Data sources included NMR, UV-Vis, and mass spectrometry for characterization.
3：List of Experimental Equipment and Materials
Equipment included a Bruker Ascend 400 spectrometer for NMR, Varian Cary 5 or Shimadzu UV-2600 spectrophotometer for UV-Vis, and a Bruker ultrafleXtreme for MALDI-TOF MS. Materials included carbazole, deuterated dimethylsulfoxide, cesium fluoride, anhydrous zinc acetate, ZnO, and KOH.
4：Experimental Procedures and Operational Workflow
The synthesis involved Zn(II)-templated cyclization on a mixture of 4,5-bis(3,6-di-tert-butyl-9H-carbazol-9-yl)phthalonitrile and 4-(hydroxymethyl)phthalonitrile, followed by dehydrogenation. Photovoltaic performance was evaluated using semi-transparent and opaque DSSCs fabricated following a standard procedure.
5：Data Analysis Methods
DFT calculations were performed using Gaussian 09 software package for electronic distribution and frontier orbital energies analysis. Photovoltaic parameters were measured under AM 1.5G irradiation condition.
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