Intermolecular interactions between a Ru complex and organic dyes in cosensitized solar cells: a computational study
Literature Information
Hitoshi Kusama, Takashi Funaki, Nagatoshi Koumura, Kazuhiro Sayama
Intermolecular interactions in cyclometalated Ru complex dye (FT89) dimers, carbazole organic dye (MK-45 and MK-111) dimers, FT89–MK-45 complexes, and FT89–MK-111 complexes were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) to elucidate the improvement mechanism of dye-sensitized solar cell (DSSC) performance due to cosensitization with FT89 and MK dyes. All of the dimers and complexes form intermolecular cyclic hydrogen bonds via the carboxyl groups. The FT89 dimer and complexes with the TiO2Na model system promote intermolecular interactions with I2via the NCS ligand of the FT89 monomer. The computational results verify that MK-111 behaves not only as a sensitizer but also inhibits FT89 aggregation by effectively serving as a coadsorbent similar to deoxycholic acid (DCA) in the dye solution, suppressing recombination of the injected electrons in TiO2 with I2, improving DSSC performance.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![(1S)-1,5-Anhydro-2-O-alpha-L-arabinopyranosyl-1-[5-hydroxy-7-({6-O-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol structure (1S)-1,5-Anhydro-2-O-alpha-L-arabinopyranosyl-1-[5-hydroxy-7-({6-O-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-beta-D-glucopyranosyl}oxy)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol structure](https://static.chemtradehub.com/structs/225/2252345-81-4-bcff.webp)



![3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure 3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure](https://static.chemtradehub.com/structs/135/1352810-38-8-3f10.webp)