期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 114, 期 47, 页码 20240-20248出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp104142p
关键词
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资金
- MANA-WPI project through Cambridge University
- Royal Society
- Office of Science and Technology through EPSRC
- EPSRC [EP/F040105]
Density functional theory calculations on the adsorption of the donor-pi-acceptor, tetrahydroquinoline (C2-1 and C2-2) and carbazole (JK-24 and JK-25), dyes on the anatase (101) titanium dioxide surface are presented. Increased dye surface coverage is shown to have a much more pronounced effect on the electronic structure than extending the thiophene conjugation length, which has been shown to result from dipole-dipole interactions of the chromophores when forming a monolayer. Thiophene linker moieties are shown to be effective for the control of intramolecular charge separation and optical properties. Increased thiophene conjugation is found to positively shift the highest occupied molecular orbital and can introduce extra occupied states into the band gap.
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