Predicting Solar-Cell Dyes for Cosensitization

Journal Article · Thu Jun 19 04:00:00 EDT 2014 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp501159g· OSTI ID:1392665

Bayliss, Sam L. ^[1]; Cole, Jacqueline M. ^[2]; Waddell, Paul G. ^[3]; McKechnie, Scott ^[1]; Liu, Xiaogang ^[1]

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1. Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom
2. Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom; Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, United States; Institute For Complex Adaptive Matter, University of California, Davis, California 95616, United States
3. Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom; Australian Nuclear Science and Technology Organization, Lucas Heights, New South Wales 2234, Australia

A major limitation of using organic dyes for dye-sensitized solar cells (DSCs) has been their lack of broad optical absorption. Co-sensitization, in which two complementary dyes are incorporated into a DSC, offers a route to combat this problem. Here we construct and implement a design route for materials discovery of new dyes for co-sensitization, beginning with a chemically compatible series of existing laser dyes which are without an anchor group necessary for DSC use. We determine the crystal structures for this dye series, and use their geometries to establish the DSC molecular design prerequisites aided by density-functional theory and time-dependent density-functional theory calculations. Based on insights gained from these existing dyes, modified sensitizers are computationally designed to include a suitable anchor group. A DSC co-sensitization strategy for these modified sensitizers is predicted, using the central features of highest-occupied, and lowest-unoccupied molecular orbital positioning, optical absorption properties, intramolecular charge-transfer characteristics, and steric effects as selection criteria. Through this molecular engineering of a series of existing non-DSC dyes, we predict new materials for DSC co-sensitization.

• 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: 1392665
• Journal Information: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 26 Vol. 118; ISSN 1932-7447
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

14 SOLAR ENERGY