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

Investigating non-specific binding to chemically engineered sensor surfaces using liposomes as models

C. Fenzl, C. Genslein, C. Domonkos, K. A. Edwards, T. Hirsch

2016-06-15 Paper

DOI: 10.1039/C6AN00820H

Back cover

Cover

DOI: 10.1039/C6AN90082H

Whole-cell detection of live lactobacillus acidophilus on aptamer-decorated porous silicon biosensors

S. Arshavsky-Graham, J. G. Walter, T. Scheper, E. Segal

2016-06-28 Paper

DOI: 10.1039/C6AN00810K

SERS speciation of the electrochemical oxidation–reduction of riboflavin

Matthew R. Bailey, Zachary D. Schultz

2016-06-08 Paper

DOI: 10.1039/C6AN01054G

Chemical profiling of cerebrospinal fluid by multiple reaction monitoring mass spectrometry‡

Christina R. Ferreira, Karen E. Yannell, Brit Mollenhauer, Ryan D. Espy, Fernanda B. Cordeiro, Z. Ouyang, R. G. Cooks

2016-08-05 Communication

DOI: 10.1039/C6AN01618A

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 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.