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Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals

Persson, Petter LU ; Lundqvist, M ; Nilsing, M ; Van Duin, A.C.T. and Goddard III, W.A. (2006) Conference on Physical Chemistry of Interfaces and Nanomaterials V 6325. p.3250-3250
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 (TiO<sub>2</sub>) 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... (More)
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 (TiO<sub>2</sub>) 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. (Less)
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author
; ; ; and
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
keywords
Quantum photoelectrochemistry, Nanocrystals, Multi-scale simulations, Surface electron transfer, Dye-sensitized solar cells
host publication
Physical Chemistry of Interfaces and Nanomaterials V
volume
6325
pages
3250 - 3250
publisher
SPIE
conference name
Conference on Physical Chemistry of Interfaces and Nanomaterials V
conference location
San Diego, CA, United States
conference dates
2006-08-15 - 2006-08-17
external identifiers
  • wos:000242013000013
  • scopus:33751116982
ISSN
0277-786X
1996-756X
DOI
10.1117/12.681717
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
id
0e2f6d00-4e8f-4783-9050-95e866d59bd1 (old id 617281)
date added to LUP
2016-04-01 11:53:12
date last changed
2021-02-17 07:33:29
@inproceedings{0e2f6d00-4e8f-4783-9050-95e866d59bd1,
  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 (TiO&lt;sub&gt;2&lt;/sub&gt;) 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.},
  author       = {Persson, Petter and Lundqvist, M and Nilsing, M and Van Duin, A.C.T. and Goddard III, W.A.},
  booktitle    = {Physical Chemistry of Interfaces and Nanomaterials V},
  issn         = {0277-786X},
  language     = {eng},
  pages        = {3250--3250},
  publisher    = {SPIE},
  title        = {Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals},
  url          = {http://dx.doi.org/10.1117/12.681717},
  doi          = {10.1117/12.681717},
  volume       = {6325},
  year         = {2006},
}