Methods Towards High-throughput Computational Screening of Chromophores for Dye-Sensitized Solar Cells

Scott McKechnie^a

^aCavendish Laboratory, University of Cambridge - UK, JJ Thomson Avenue, 9, Cambridge, United Kingdom

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics 2015 (HOPV15)

Roma, Italy, 2015 May 11th - 13th

Organizer: Filippo De Angelis

Poster, Scott McKechnie, 443
Publication date: 5th February 2015

The dye-sensitized solar cell (DSC) is a low cost and technically promising alternative to the conventional silicon-based photovoltaic device [1]. Lower efficiency levels are a major drawback but an increase of only a few percent would afford a highly competitive solar-cell technology. At the heart of the device is a dye molecule that is attached to a wide-bandgap semiconductor and immersed in solution. The overall cost and efficiency of the cell is critically dependent on the choice of sensitizer and an active and promising area of research involves the use of metal-free organic dyes. To date, progress in the search for improved dyes has mostly relied on experiment. This involves considerable synthetic and purification efforts and is often chemically biased towards existing dye families. Current efforts would greatly benefit from a combined computational approach that could pre-screen for promising candidates and guide the design of new classes of dyes. In this poster, we present our work towards the development of a fast and reliable computational protocol for high-throughput screening. We assess a range of computational protocols for determining the key characteristics of a dye, from finding low-energy structures to predicting the ground and excited state properties. The focus is on DFT and TDDFT, where the performance is benchmarked with reference to experimental values and high-level computational results. The general framework for the batch processing of molecules that combines quantum chemistry and cheminformatics tools will also be discussed.

[1]O'Regan, N.; Grätzel, M. A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films. Nature 1991, 353, 737-740.

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