TY - GEN
T1 - Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals
AU - Persson, P.
AU - Lundqvist, M. J.
AU - Nilsing, M.
AU - Van Duin, A. C.T.
AU - Goddard, W. A.
N1 - Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2006
Y1 - 2006
N2 - 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.
AB - 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.
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U2 - 10.1117/12.681717
DO - 10.1117/12.681717
M3 - Conference contribution
AN - SCOPUS:33751116982
SN - 081946404X
SN - 9780819464040
T3 - Proceedings of SPIE - The International Society for Optical Engineering
BT - Physical Chemistry of Interfaces and Nanomaterials V
T2 - Physical Chemistry of Interfaces and Nanomaterials V
Y2 - 15 August 2006 through 17 August 2006
ER -