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Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed with photoelectron spectroscopy and DFT

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Phys. Chem. Chem. Phys., 2015, Accepted Manuscript
DOI: 10.1039/C5CP04589D, Paper
Susanna K Eriksson, Ida Josefsson, Hanna Ellis, Anna Amat, Mariachiara Pastore, Johan Oscarsson, Rebecka Lindblad, Anna I.K. Eriksson, Erik M. J. Johansson, Gerrit Boschloo, Anders Hagfeldt, Simona Fantacci, Michael Odelius, Hakan Rensmo
The effects from alkoxy chain length in triarylamine based donor-acceptor organic dyes are investigated with respect to the electronic and molecular surface structure and the effect on solar cell performance and electron lifetime. The dyes were investigated when adsorbed on the TiO2 in a configuration that can be used in dye-sensitized solar cells (DSCs). Specifically, the two dyes D35 and D45 were compared using photoelectron spectroscopy (PES) and density functional theory (DFT) calculations. The differences in solar cell characteristics when longer alkoxy chains are introduced in the dye donor unit are attributed to geometrical changes in the dye packing while only minor differences were observed in the electronic structure. A higher dye load was observed for D45 on TiO2. However, D35 based solar cells result in higher photocurrent although the dye load is lower. This is explained by the different geometrical structures of the dyes on the surface.
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