Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)
Publication date: 1st March 2014
Ionic liquids — salts which are liquid under ambient conditions — have proven promising in experiments[1] and are fruitful areas for theoretical chemists.[2]
Furthermore, dye-sensitized solar cells (DSCs) present a potential solution to the growing energy demands, but presently they show a deficiency in stability due to the loss of electrolyte through evaporation and leakage.[3] The non-volatile character of ionic liquids is ideally suited to overcome this shortcoming, whereupon other questions arise by employing those materials.[4] Therefore, the interaction of ionic liquids and prototypical porphyrin-based dyes as well as the interaction with the most commonly used semiconductor anatase is investigated. Based on the findings, a molecular force field will be derived from quantum mechanically data for the interaction of two imidazolium-based ionic liquids with the anatase surface. It is intended to use this force field to study the complexity of an ionic liquid based DSC with molecular dynamics techniques in the near future.
Additionally, as computational methods such as molecular dynamics simulations experience growing interest, we present TRAVIS[5] — a freely available software for the analysis of trajectories — and various examples of past applications.[6,7]
[1] Wasserscheid, P.; Welton, T. Ionic liquids in synthesis, 2nd ed., Wiley-VCH, Weinheim, 2008. [2] Kirchner, B. Ionic Liquids from Theoretical Investigations, Topics in Current Chemistry, 2010, 290, 213-262. Ionic liquids ed. B. Kirchner. [3] Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Chem. Rev. 2010, 110, 6595-6663. [4] Gorlov, M.; Kloo, L. Dalton Trans. 2008, 2655-2666. [5] Brehm, M.; Kirchner, B. J. Chem. Inf. Model. 2011, 51, 2007-2023. [6] Brehm, M.; Weber, H.; Pensado, A. S.; Stark, A.; Kirchner, B. Phys. Chem. Chem. Phys., 2012, 14, 5030-5044. [7] Weber, H.; Hollóczki, O.; Pensado, A. S.; Kirchner, B. J. Chem. Phys., 2013, 139, 084502.
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