Feng, Shuai and Li, Quan-Song and Sun, Ping-Ping and Niehaus, Thomas A. and Li, Ze-Sheng (2015) Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells. ACS APPLIED MATERIALS & INTERFACES, 7 (40). pp. 22504-22514. ISSN 1944-8244,
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Two organic dyes (LS-1 and IQ(4)) containing identical electron donor and acceptor units but distinct pi units result in significantly different power conversion efficiency of the corresponding dye-sensitized solar cells (DSSCs): LS-1, 4.4%, and IQ(4), 9.2%. Herein, we combine first-principle calculations and molecular dynamics to explore the aggregation effects of LS-1 and IQ(4) by comparing their optical properties and intermolecular electronic couplings. The calculated absorption spectra are in good agreement with the experimental observations and reveal them to be evidently affected by the dimerization. Furthermore, molecular dynamics simulations show that steric hindrance induced by the diphenylquinoxaline unit in IQ(4) can elongate the distances between intermolecular pi units or electron donors, which are responsible for the fact that the intermolecular electronic coupling of LS-1 is about 10 times larger than that of IQ(4). More importantly, the aggregated IQ(4) remains almost perpendicular to the TiO2 surface, whereas LS-1 gradually tilts during the dynamic simulation, impacting electron injection and recombination in several ways, which clarifies why IQ(4) leads to larger photocurrent and higher conversion efficiency. The deep understanding of the dye aggregation effects sheds new light on the complex factors determining DSSC function and paves the way for rational design of high-efficiency self-anti-aggregation sensitizers.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | NANOCRYSTALLINE TIO2 FILMS; DENSITY-FUNCTIONAL THEORY; A-FEATURED SENSITIZERS; HIGHLY EFFICIENT; ELECTRONIC-PROPERTIES; INTERMOLECULAR INTERACTIONS; RECOMBINATION DYNAMICS; AUXILIARY ACCEPTOR; DEOXYCHOLIC-ACID; CHARGE-TRANSFER; dye-sensitized solar cell; aggregation effects; optical property; molecular dynamics; electronic coupling |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 13 May 2019 12:46 |
| Last Modified: | 13 May 2019 12:46 |
| URI: | https://pred.uni-regensburg.de/id/eprint/4618 |
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