A method to rapidly predict the charge injection rate in dye sensitized solar cells

Literature Information

Publication Date 2010-03-16
DOI 10.1039/B926157E
Impact Factor 3.676
Authors

Daniel R. Jones, Alessandro Troisi


View Original

Abstract

A technique to predict the rate of electron transfer between a chromophore and the TiO2 semiconductor surface in dye sensitized solar cells (DSSC) is presented. The rate is computed by partitioning the system into molecular and semiconductor states and computing the retarded Green's function for the system. A number of recently reported organic chromophores are considered and the results are rationalized in terms of the orbital shape and the energy alignment between molecular and semiconductor states. The method is designed to allow a rapid scanning of potential chromophores as the expensive components of the calculation (computing the density of states on the TiO2 surface and the coupling between these states and the molecule) are performed once for all chromophores with similar adsorption chemistry. With this technique it is possible to predict the rate of injection of a new chromophore in a few hours using a desktop computer and routine quantum chemistry packages.

Related Literature

Detection of glycosylation and iron-binding protein modifications using Raman spectroscopy

Victoria L. Brewster, Royston Goodacre

2017-02-01 Paper

DOI: 10.1039/C6AN02516A

A biotinylated piperazine-rhodol derivative: a ‘turn-on’ probe for nitroreductase triggered hypoxia imaging

Ying Zhou, Kondapa Naidu Bobba, Xue Wei Lv, Dan Yang, Nithya Velusamy, Jun Feng Zhang

2016-12-01 Paper

DOI: 10.1039/C6AN02107G

Trapping of Au nanoparticles in a microfluidic device using dielectrophoresis for surface enhanced Raman spectroscopy

Gabriela B. Almeida, Ronei J. Poppi, José A. Fracassi da Silva

2016-12-12 Paper

DOI: 10.1039/C6AN01497F

Accurate quantification of apoptosis progression and toxicity using a dielectrophoretic approach

Erin A. Henslee, Ruth M. Torcal Serrano, Fatima H. Labeed, Rita I. Jabr, Christopher H. Fry, Michael P. Hughes, Kai F. Hoettges

2016-10-19 Paper

DOI: 10.1039/C6AN01596D

Warfarin genotyping with hybridization-induced aggregation on a poly(ethylene terephthalate) microdevice

Hillary S. Sloane, Morgan B. Carter, Alexa E. C. Cecil, Delphine Le Roux, Daniel L. Mills

2016-12-12 Paper

DOI: 10.1039/C6AN02325H

Specific and sensitive detection of Plasmodium falciparum lactate dehydrogenase by DNA-scaffolded silver nanoclusters combined with an aptamer

Wei-Xian Wang, Yee-Wai Cheung, Roderick M. Dirkzwager, Wai-Chung Wong, Julian A. Tanner, Hong-Wei Li, Yuqing Wu

2017-01-16 Paper

DOI: 10.1039/C6AN02417C

Front cover

Cover

DOI: 10.1039/C7AN90001E

Raman spectrum identification based on the correlation score using the weighted segmental hit quality index

Jun-Kyu Park, Aaron Park, Si Kyung Yang, Sung-June Baek, Joonki Hwang, Jaebum Choo

2016-12-20 Paper

DOI: 10.1039/C6AN02315K

Lectin-based lateral flow assay: proof-of-concept

Pavel Damborský, Katarzyna M. Koczula, Andrea Gallotta, Jaroslav Katrlík

2016-10-07 Paper

DOI: 10.1039/C6AN01746K

You might also like

Compound Q&A

What precautions should be taken when handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3)?

When handling 4-Methyl-6-(trifluoromethyl)quinoline (CAS: 40716-16-3), safety go...

40716-16-34-Methyl-6-(trifluor...
Compound Q&A

What is 4-(3,5-Difluorophenyl)aniline (CAS: 405058-00-6)?

4-(3,5-Difluorophenyl)aniline is an aromatic organic compound with the CAS numbe...

405058-00-64-(3,5-Difluoropheny...
Compound Q&A

How is 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid (CAS: 338982-07-3) typically synthesized?

5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid can ...

338982-07-35-{[4-(Trifluorometh...
Compound Q&A

What is the market or research trend for 4-Benzylaniline hydrochloride (CAS: 6317-57-3)?

The market for 4-Benzylaniline hydrochloride (CAS: 6317-57-3) is steadily growin...

6317-57-34-Benzylaniline hydr...
Compound Q&A

Is [3-(Diethylsulfamoyl)phenyl]boronic acid (CAS: 871329-58-7) safe?

[3-(Diethylsulfamoyl)phenyl]boronic acid is generally considered safe when handl...

871329-58-7[3-(Diethylsulfamoyl...
Compound Q&A

What are the main uses of 3-Bromo-2,5-dimethoxyaniline (CAS: 115929-62-9)?

3-Bromo-2,5-dimethoxyaniline is mainly used in the pharmaceutical and chemical i...

115929-62-93-Bromo-2,5-dimethox...
Compound Q&A

What regulatory guidelines apply to N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7)?

N-Methyl-1-(5-methyl-1H-indol-3-yl)methanamine (CAS: 915922-67-7) is subject to ...

915922-67-7N-Methyl-1-(5-methyl...
Compound Q&A

What industries use Carbamic acid, N-[(5S)-5,6-diamino-6-oxohexyl]-, 1,1-dimethylethyl ester (CAS: 24828-96-4)?

This compound is primarily used in the pharmaceutical industry for the synthesis...

24828-96-4Carbamic acid, N-[(5...
Compound Q&A

How should 2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) be stored?

2-Methyl-2-propanyl [(1S,3R)-3-aminocyclohexyl]carbamate (CAS: 1298101-47-9) sho...

1298101-47-92-Methyl-2-propanyl ...
Compound Q&A

What industries use Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9)?

Ethyl 2-bromo-4,4,4-trifluorobutanoate (CAS: 367-33-9) is utilized in the pharma...

367-33-9Ethyl 2-bromo-4,4,4-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.