The dynamics of light-induced interfacial charge transfer of different dyes in dye-sensitized solar cells studied by ab initio molecular dynamics

Literature Information

Publication Date 2021-09-24
DOI 10.1039/D1CP02412D
Impact Factor 3.676
Authors

Lanlan He, Yu Guo, Lars Kloo


View Original

Abstract

The charge-transport dynamics at the dye–TiO2 interface plays a vital role for the resulting power conversion efficiency (PCE) of dye sensitized solar cells (DSSCs). In this work, we have investigated the charge-exchange dynamics for a series of organic dyes, of different complexity, and a small model of the semiconductor substrate TiO2. The dyes studied involve L1, D35 and LEG4, all well-known organic dyes commonly used in DSSCs. The computational studies have been based on ab initio molecular dynamics (aiMD) simulations, from which structural snapshots have been collected. Estimates of the charge-transfer rate constants of the central exchange processes in the systems have been computed. All dyes show similar properties, and differences are mainly of quantitative character. The processes studied were the electron injection from the photoexcited dye, the hole transfer from TiO2 to the dye and the recombination loss from TiO2 to the dye. It is notable that the electronic coupling/transfer rates differ significantly between the snapshot configurations harvested from the aiMD simulations. The differences are significant and indicate that a single geometrically optimized conformation normally obtained from static quantum-chemistry calculations may provide arbitrary results. Both protonated and deprotonated dye systems were studied. The differences mainly appear in the rate constant of recombination loss between the protonated and the deprotonated dyes, where recombination losses take place at significantly higher rates. The inclusion of lithium ions close to the deprotonated dye carboxylate anchoring group mitigates recombination in a similar way as when protons are retained at the carboxylate group. This may give insight into the performance-enchancing effects of added salts of polarizing cations to the DSSC electrolyte. In addition, solvent effects can retard charge recombination by about two orders of magnitude, which demonstrates that the presence of a solvent will increase the lifetime of injected electrons and thus contribute to a higher PCE of DSSCs. It is also notable that no simple correlation can be identified between high/low transfer rate constants and specific structural arrangements in terms of atom–atom distances, angles or dihedral arrangements of dye sub-units.

Related Literature

Naturally occurring quaternary benzo[c]phenanthridine alkaloids selectively stabilize G-quadruplexes

Petra Jarosova, Petr Paroulek, Michal Rajecky, Veronika Rajecka, Eva Taborska, Ramon Eritja, Anna Aviñó, Stefania Mazzini, Raimundo Gargallo, Petr Taborsky

2018-08-06 Paper

DOI: 10.1039/C8CP02681E

Inside front cover

Cover

DOI: 10.1039/C8CP91894E

Central substitution of azacalixphyrins: a strategy towards acidochromic NIR dyes

Cloé Azarias, Simon Pascal, Olivier Siri, Denis Jacquemin

2018-07-11 Paper

DOI: 10.1039/C8CP03789B

Inside back cover

Cover

DOI: 10.1039/C8CP90080A

Time dependence of NMR observables reveals salient differences in the accumulation of early aggregated species between human islet amyloid polypeptide and amyloid-β

Anaïs R. F. Hoffmann, Lucie Caillon, Lilian Shadai Salazar Vazquez, Pierre-Alexandre Spath, Ludovic Carlier, Lucie Khemtémourian, Olivier Lequin

2018-03-20 Paper

DOI: 10.1039/C7CP07516B

Piezoelectric and polarized enhancement by hydrofluorination of penta-graphene

Hui-Min Mu, Jin-Peng Li, Xiao-Chun Wang

2018-10-03 Paper

DOI: 10.1039/C8CP04010A

Inside front cover

Cover

DOI: 10.1039/C8CP91900C

CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

Hai-feng Zheng, Shuang Yu, Tian-ding Hu, Jing Xu, Yi-hong Ding

2018-10-09 Paper

DOI: 10.1039/C8CP04774J

Design of iron atom modified thiophene-linked metalloporphyrin 2D conjugated microporous polymer as CO2 reduction photocatalyst

Chongyang Chen, Chao Tang, Weiwei Xu, Youyong Li, Lai Xu

2018-03-12 Paper

DOI: 10.1039/C8CP00974K

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.