Intermolecular interactions between a Ru complex and organic dyes in cosensitized solar cells: a computational study
Hitoshi Kusama1, Takashi Funaki, Nagatoshi Koumura
1National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba, Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan. h.kusama@aist.go.jp.
Physical Chemistry Chemical Physics : PCCP
|June 27, 2014
Summary
Carbazole organic dyes (MK-45, MK-111) and a ruthenium complex dye (FT89) improve dye-sensitized solar cell performance. MK-111 acts as a coadsorbent, preventing dye aggregation and suppressing electron recombination for enhanced efficiency.
Area of Science:
- Materials Science
- Computational Chemistry
- Photovoltaics
Background:
- Dye-sensitized solar cells (DSSCs) are a promising renewable energy technology.
- Understanding dye-molecule interactions is crucial for optimizing DSSC performance.
- Cosensitization strategies can enhance light harvesting and charge transfer efficiency.
Purpose of the Study:
- To investigate intermolecular interactions in FT89 and MK dye complexes.
- To elucidate the mechanism behind performance enhancement in cosensitized DSSCs.
- To explore the role of MK-111 as a coadsorbent and its effect on dye aggregation.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Time-dependent DFT (TD-DFT) was used to study electronic properties.
- Intermolecular interactions in various dye dimers and complexes were analyzed.
Main Results:
- All investigated dimers and complexes formed intermolecular cyclic hydrogen bonds.
- FT89 dimers and complexes showed interactions with I2 via the NCS ligand.
- MK-111 was found to inhibit FT89 aggregation, acting as a coadsorbent and suppressing electron recombination.
Conclusions:
- Cosensitization with FT89 and MK dyes, particularly MK-111, significantly improves DSSC performance.
- MK-111's coadsorbent role is key to preventing dye aggregation and reducing charge recombination.
- Computational studies provide insights into optimizing dye structures for efficient solar energy conversion.
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