Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder

Literature Information

Publication Date 2014-07-08
DOI 10.1039/C4CP01872A
Impact Factor 3.676
Authors

Gabriele D'Avino, Luca Muccioli, Jérôme Cornil, David Beljonne


View Original

Abstract

Improving the performance of organic photovoltaic cells requires the individuation of the specific factors limiting their efficiency, by rationalizing the relationship between the chemical nature of the materials, their morphology, and the electronic processes taking place at their interface. In this contribution, we present recent theoretical advances regarding the determination of the energetics and dynamics of charge carriers at organic–organic interfaces, highlighting the role of structural and electrostatic disorder in the separation of electron–hole pairs. The influence of interfacial electrostatic interactions on charge carrier energetics is first illustrated in model aggregates. Then, we review some of our recent theoretical studies in which we combined molecular dynamics, quantum-chemical and classical micro-electrostatic methods to evaluate the energy landscape explored by the mobile charges in the vicinity of donor–acceptor interfaces with realistic morphologies. Finally, we describe the theoretical challenges that still need to be overcome in order to gain a complete overview of the charge separation processes at the molecular level.

Related Literature

Orienting and aligning molecules for stereochemistry and photodynamics

Vincenzo Aquilanti, Massimiliano Bartolomei, Fernando Pirani, David Cappelletti, Franco Vecchiocattivi, Toshio Kasai

2004-11-22 Review Article

DOI: 10.1039/B415212C

Adsorption and reaction of thiophene and H2S on Mo2C/Al2O3catalyst studied by in situFT-IR spectroscopy

Weicheng Wu, Zili Wu, Zhaochi Feng, Pinliang Ying, Can Li

2004-11-08 Paper

DOI: 10.1039/B414360B

Real time quantitative Raman spectroscopy of supported metal oxidecatalysts without the need of an internal standard

S. J. Tinnemans, M. H. F. Kox, T. A. Nijhuis, T. Visser, B. M. Weckhuysen

2004-11-18 Paper

DOI: 10.1039/B414427A

Photoinduced ω-bond dissociation of m-halomethylbenzophenones studied by laser photolysis techniques and DFT calculations. Substituted position effects

Minoru Yamaji, Michiyo Ogasawara, Kazuhiro Kikuchi, Satoru Nakajima, Shozo Tero-Kubota, Bronislaw Marciniak, Koichi Nozaki

2007-05-11 Paper

DOI: 10.1039/B702598J

Measurements of the material properties of metal nanoparticles by time-resolved spectroscopy

Gregory V. Hartland

2004-10-22 Invited Article

DOI: 10.1039/B413368D

Quantum chemistry-based NMR spin Hamiltonian parameters of GABA for quantitation in magnetic resonance spectroscopy

A. R. Allouche, M. Aubert-Frécon, D. Graveron-Demilly

2007-04-17 Paper

DOI: 10.1039/B700631D

Two-photon absorption of Zn(ii) octupolar molecules

Simone Mazzucato, Ilaria Fortunati, Sara Scolaro, Michele Zerbetto, Camilla Ferrante, Raffaella Signorini, Danilo Pedron, Renato Bozio, Danika Locatelli, Stefania Righetto, Dominique Roberto, Renato Ugo, Alessandro Abbotto, Graziano Archetti, Luca Beverina, Sergio Ghezzi

2007-04-13 Paper

DOI: 10.1039/B618709A

Dye-sensitized nanocrystalline solar cells

Laurence M. Peter

2007-01-25 Invited Article

DOI: 10.1039/B617073K

Quantum chemical insights in energy dissipation and carotenoid radical cation formation in light harvesting complexes

Michael Wormit, Andreas Dreuw

2007-04-25 Invited Article

DOI: 10.1039/B703028B

You might also like

Compound Q&A

What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?

When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...

71193-32-32-Chloro-1,2-bis(4-m...
Compound Q&A

What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?

4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...

224789-26-84-Ethoxy-3-(5-methyl...
Compound Q&A

How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?

Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...

2681-55-2Methyl 3-Oxo-4-Andro...
Compound Q&A

What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?

(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...

909725-61-7(R)-3-Amino-4-(3-hex...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?

2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...

1254120-14-32-Methyl-2-propanyl ...
Compound Q&A

Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?

There are alternative reagents that can be used in synthesis instead of (E)-4-(t...

135355-96-3(E)-4-(tert-Butoxy)-...
Compound Q&A

What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?

[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...

121202-20-8[2-(3-Chlorophenyl)-...
166249-17-8Methyl (2S)-[(4S)-2,...
Compound Q&A

What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?

The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...

42865-19-01-Bromo-2-isocyanato...
Compound Q&A

What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?

4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...

147065-06-34-Nitro-D-phenylalan...

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 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.