Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations


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.

Original languageEnglish (US)
Title of host publicationPhysical Chemistry of Interfaces and Nanomaterials V
StatePublished - 2006
EventPhysical Chemistry of Interfaces and Nanomaterials V - San Diego, CA, United States
Duration: Aug 15 2006Aug 17 2006

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X


OtherPhysical Chemistry of Interfaces and Nanomaterials V
Country/TerritoryUnited States
CitySan Diego, CA

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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