Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals

P. Persson; M. J. Lundqvist; M. Nilsing; A. C. T. van Duin; W. A. Goddard III

doi:10.1117/12.681717

30 August 2006 Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals

P. Persson, M. J. Lundqvist, M. Nilsing, A. C. T. van Duin, W. A. Goddard III

Proceedings Volume 6325, Physical Chemistry of Interfaces and Nanomaterials V; 63250P (2006) https://doi.org/10.1117/12.681717
Event: SPIE Optics + Photonics, 2006, San Diego, California, United States

Abstract

Quantum chemical calculations providing detailed information of dye-sensitized semiconductor nanocrystals are presented. The calculations are used to elucidate both structural and electronic properties of photoelectrochemical devices, such as environmentally friendly Dye-Sensitized Solar Cells (DSSCs), at the molecular level. Quantum chemical calculations have recently been performed on both organic and organometallic dye molecules attached to titanium dioxide (TiO₂) nanocrystals via different anchor and spacer groups. Strategies to make accurate quantum chemical calculations, e.g. at the DFT level of theory, on increasingly realistic models of such dye-sensitized semiconductor interfaces are presented. The ability of different anchor and spacer groups to act as mediators of ultrafast photo-induced electron injection from the dye molecules into the semiconductor nanocrystals is, in particular, discussed in terms of calculated electronic coupling strengths, and direct comparisons with experimental information are made whenever possible. Progress in the development of multi-scale simulation techniques using so called reactive force fields is illustrated for dye-sensitized solar cell systems.

Citation Download Citation

P. Persson, M. J. Lundqvist, M. Nilsing, A. C. T. van Duin, and W. A. Goddard III "Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals", Proc. SPIE 6325, Physical Chemistry of Interfaces and Nanomaterials V, 63250P (30 August 2006); https://doi.org/10.1117/12.681717

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