Transforming Benzophenoxazine Laser Dyes into Chromophores for Dye-Sensitized Solar Cells: A Molecular Engineering Approach
- Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue Cambridge CB3 0HE UK
- Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue Cambridge CB3 0HE UK; Argonne National Laboratory, 9700 S. Cass Avenue Argonne IL 60439 USA; International Institute for Complex Adaptive Matter, University of California Davis, Davis CA 95616 USA
- Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue Cambridge CB3 0HE UK; Australian Nuclear Science and Technology Organization, Lucas Heights, New South Wales 2234 Australia
The re-functionalization of a series of four well-known industrial laser dyes, based on benzophenoxazine, is explored with the prospect of molecularly engineering new chromophores for dye-sensitized solar cell (DSC) applications. Such engineering is important since a lack of suitable dyes is stifling the progress of DSC technology. The conceptual idea involves making laser dyes DSC-active by chemical modification, while maintaining their key property attributes that are attractive to DSC applications. This molecular engineering follows a step-wise approach. Firstly, molecular structures and optical absorption properties are determined for the parent laser dyes: Cresyl Violet (1); Oxazine 170 (2); Nile Blue A (3), Oxazine 750 (4). These reveal structure-property relationships which define the prerequisites for computational molecular design of DSC dyes; the nature of their molecular architecture (D-π-A) and intramolecular charge transfer. Secondly, new DSC dyes are computationally designed by the in silico addition of a carboxylic acid anchor at various chemical substitution points in the parent laser dyes. A comparison of the resulting frontier molecular orbital energy levels with the conduction band edge of a TiO2 DSC photoanode and the redox potential of two electrolyte options I-/I3- and Co(II/III)tris(bipyridyl) suggests promise for these computationally designed dyes as co-sensitizers for DSC applications.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1392616
- Journal Information:
- Advanced Energy Materials, Vol. 5, Issue 9; ISSN 1614-6832
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
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