Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/617281
- author
- Persson, Petter LU ; Lundqvist, M ; Nilsing, M ; Van Duin, A.C.T. and Goddard III, W.A.
- organization
- publishing date
- 2006
- 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
- 1996-756X
- 0277-786X
- 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
- 2024-03-11 09:36:21
@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<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.}},
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 = {{1996-756X}},
keywords = {{Quantum photoelectrochemistry; Nanocrystals; Multi-scale simulations; Surface electron transfer; Dye-sensitized solar cells}},
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}},
}