Surface Electron Transfer Processes in Dye-Sensitized Solar Cells

This project is related to the following Fields, Subjects and Techniques:

Quantum chemical calculations are used to investigate surface electron transfer processes at molecule-metal oxide interfaces, with particular focus on elucidating the mechanismsn and properties of ultrafast photoinduced surface electron transfer processes. Such reactions are central to the efficient charge-separation and current generation in dye-sensitized solar cells.

Electronc coupling at dye-semiconductor interfaces

A schematic illustration of the electronic coupling at a dye-semiconductor interface.

Quantum chemical calculations are able to capture essential electronic properties of dye-seminconductor interfaces. In particular, calculations of the electronic coupling at the interfaces according to a News-Anderson model has allowed computational investigations of dye-semiconductor interfaces for several realistic model systems, including ruthenium dyes on TiO2. The influence of different anchor- and spacer groups has been investigated, e.g. for perylenes on TiO2 in close collaboration with ultrafast spectroscopic measurements by Prof. Frank Willig and co-workers.

Selected Publications

Quantum Chemical Study of Photoinjection Processes in Sensitized TiO₂ Nanoparticles P. Persson, R. Bergstrom, and S. Lunell J. Phys. Chem. B 104, 10348 (2000)

Experimental evidence for sub-3-fs charge transfer from an aromatic adsorbate to a semiconductor J. Schnadt, P. A. Bruhwiler, L. Patthey, J. OShea, M. Odelius, R. Ahuja, O. Karis, M. Bassler, P. Persson, H. Siegbahn, S. Lunell, and N. Martensson Nature 418, 620 (2002)

Quantum chemical study of the influence of anchor-cum-spacer groups on femtosecond electron transfer times in dye-sensitized semiconductor nanocrystals P. Persson, M. J. Lundqvist, R. Ernstorfer, W. A. Goddard III, F. Willig J. Chem. Theory Comp. 2, 441 (2006)