期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 5, 页码 1749-1755出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp23039a
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资金
- Funding Program for World-Leading Innovative R&D on Science and Technology (FIRST) Development of Organic Photovoltaics toward a Low-Carbon Society, Cabinet Office, Japan
We perform a comparative theoretical analysis of adsorption of dyes NK1 (2E,4E-2-cyano-5-(4-dimethylaminophenyl)penta-2,4-dienoic acid) and NK7 (2E, 4E-2-cyano-5-(4-diphenylaminophenyl)penta-2,4-dienoic acid) on clean and water-covered anatase (101) surfaces of TiO2. Ligand substitution away from the anchoring group changes the energy level matching between the dye's LUMO and the oxide's conduction band. Monodentate binding and bidentate binding configurations of the dyes to TiO2 are found to have similar adsorption energies even though the injection from the bidentate mode is found to dominate. Water has a strong effect on adsorption, inducing deprotonation and affecting strongly and differently between the dyes the energy level matching, leading to a shut-off of the injection from NK7 of bidentate adsorption configuration. Ab initio molecular dynamics simulations show a strong effect of nuclear motion on energy levels, specifically, increasing the driving force for injection in the monodentate regime.
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