Solar Energy Conversion Calculations

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

Quantum Chemical Calculations of Solar Energy Conversion

Atomistic simulations using both quantum chemical calculations and multiscale materials modelling are performed in order to understand structural and photophysical properties of solar energy conversion systems, including both dye-sensitized solar cells and artificial photosynthesis. Calculations include, in particular, photophysics of dye molecules used in solar energy conversion, and photoinduced surface electron transfer processes in dye-sensitized solar cells.

New Light-Harvesting Complexes in Artificial Photosynthesis

Molecular orbitals involved in optical excitatation of a new ruthenium bis-tridentate complex with an exceptionally long lived excited state.

Photophysical properties of new Ru-bistridentate complexes are predicted using first principles calculations with the objective to guide experimental efforts to find dyes with improved photophyscial properties.

Dye-Sensitized Solar Cells

Optimized adsorption geometry of the ruthenium dye N3 on a model TiO2 nanocrystal.

Calculated molecular orbital for a Ruthenium dye bound to a titanium dioxide nanocrystal.

Quantum chemical calculations are used to investigate surface electron transfer properties of dye-semiconductor interfaces. Particular focus areas are atomistic calculations of dye-sensitized nanocrystalline semiconductors, and accurate calculations of interfacial electronic coupling at dye-semiconductor interfaces.

Selected Publications

• 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)
• Calculated structural and electronic interactions of a titanium dioxide nanocrystal sensitized with the ruthenium dye N3 P. Persson and M. J. Lundqvist J. Phys. Chem. B 109, 11918 (2005)
• A 3 ms Room Temperature MLCT Excited State Lifetime of a Bistridentate RuII-Polypyridine Complex for Rod-Like Molecular Arrays M. Abrahamsson, M. Jager, T. Osterman, L. Eriksson, P. Persson, O. Johansson, H.-C. Becker, L. Hammarstrom J. Am. Chem. Soc. 128, 12616 (2006)