Transforming Benzophenoxazine Laser Dyes into Chromophores for Dye-Sensitized Solar Cells: A Molecular Engineering Approach

Journal Article · Tue Feb 03 04:00:00 EST 2015 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.201401728· OSTI ID:1392616

Schröder, Florian A. Y. N. ^[1]; Cole, Jacqueline M. ^[2]; Waddell, Paul G. ^[3]; McKechnie, Scott ^[1]

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1. Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue Cambridge CB3 0HE UK
2. 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
3. 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 Laboratory (ANL)
• 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, Journal Name: Advanced Energy Materials Journal Issue: 9 Vol. 5; ISSN 1614-6832
• Publisher: Wiley
• Country of Publication: United States
• Language: English

Related Subjects

dye co-sensitization
dye-sensitized solar cells
laser dyes
molecular engineering
structure-property relationships