Regensburg 2013 – scientific programme
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DS: Fachverband Dünne Schichten
DS 26: Organic Electronics and Photovoltaics (jointly with CPP, HL, O)
DS 26.1: Talk
Wednesday, March 13, 2013, 16:00–16:15, H33
Effects of nuclear dynamics on light absorption, charge injection, recombination, and dye regeneration conditions in dye-sensitized solar cells — •Sergei Manzhos1, Hiroshi Segawa2, and Koichi Yamashita3 — 1Department of Mechanical Engineering, National University of Singapore, Blk EA #07-08, Singapore 117576 — 2RCAST, University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan — 3Department of Chemical System Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan
We present molecular dynamics studies of effects of nuclear motions on light absorption and charge injection, recombination, and dye regeneration conditions for two organic dyes adsorbed on anatase (101) surface of TiO2 in mono- and bi-dentate configurations. We studied the effects of temperature, deuteration, and co-adsorbed water. Averaged over nuclear motions driving forces for injection and regeneration can differ significantly from their static estimates computed in most works. As a result, injection rate could be different by orders of magnitude. As the expectation value of the ground state energy is higher than its optimum geometry value (by up to 0.1 eV), nuclear motions will affect dye regeneration by recently proposed redox shuttle-dye combinations operating at low driving forces. Dye orientation motions are predicted to increase back-donation rate by orders of magnitude. Dye structure, adsorption mode, and the presence of water affect strongly the dynamics of energy level matching. Temperature in the range of 300-350K and deuteration have little effect on driving forces but red-shift of the absorption spectrum by a few %.