- Title
- Structure and absorption in C₆₀-zinc tetra-phenylporphyrin composite materials: a computational study
- Creator
- Mitchell, Izaac; Page, Alister J.
- Relation
- ARC.DP140102894 http://purl.org/au-research/grants/arc/DP140102894
- Relation
- Chemical Physics Letters Vol. 620, p. 1-6
- Publisher Link
- http://dx.doi.org/10.1016/j.cplett.2014.12.011
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2015
- Description
- We investigate structure and photo-excitation in C₆₀-zinc tetraphenylporphyrin (ZnTPP) and C₆₀F₄₈-ZnTPP complexes, which are promising candidates for organic photovoltaic devices. The C₆₀-ZnTPP complex results from π-π stacking between the fullerene and porphyrin structures, and has a binding energy of 76.0 kJ/mol. Fluorination of the C₆₀ cage leads to decrease in ZnTPP binding, due to reduced π-π stacking interaction. C₆₀-ZnTPP photo-excitation results largely from internal ZnTPP π → π* transitions, although delocalised ZnTPP π → C₆₀ π* transitions are also observed below 300 nm. The more intense photo-excitations of C₆₀F₄₈-ZnTPP arise solely from localised ZnTPP π → π* transitions.
- Subject
- structure; absorption; C₆₀–zinc tetra-phenylporphyrin
- Identifier
- http://hdl.handle.net/1959.13/1333861
- Identifier
- uon:27164
- Identifier
- ISSN:0009-2614
- Rights
- © 2015. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
- Language
- eng
- Full Text
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