A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT
Literature Information
Khanh Do, Roland Faller, Adam J. Moulé
Atomistic molecular dynamics simulations of P3HT and PBTTT-C12 at finite temperatures are carried out to investigate the nanoscale structural properties that lead to higher measured hole mobility in PBTTT versus P3HT field-effect transistors. Simulations of the polymer melts show that the structural properties in PBTTT facilitate both intra- and inter-chain charge transport compared with P3HT due to a greater degree of planarity, closer and more parallel stacking of the thiophene and thienothiophene rings, and possible interdigitation of the dodecyl side chains. The crucial role played by the bulky dodecyl side chain and thienothiophene ring, respectively, in determining intra-chain and inter-chain structural order is clarified.
Recommended Journals

Journal of the Indian Institute of Science

Biocatalysis and Biotransformation

Critical Reviews in Solid State and Materials Sciences

Chinese Journal of Chemistry

Heteroatom Chemistry

Herald of the Russian Academy of Sciences

Cellulose

Journal of Asian Natural Products Research

NDT & E International

Topics in Catalysis
Related Literature
Optical spectroscopy of isolated flavins: photodissociation of protonated lumichrome
Alexander Sheldrick, David Müller, Alan Günther, Pablo Nieto, Otto Dopfer
DOI: 10.1039/C8CP00590G
Fluorescence quantum yields of dye aggregates: a showcase example based on self-assembled perylene bisimide dimers
Franziska Fennel, Jana Gershberg
DOI: 10.1039/C7CP07778E
Insights into the interfacial strengthening mechanisms of calcium-silicate-hydrate/polymer nanocomposites
Dongshuai Hou, Pan Feng, Jiao Yu, Jinyang Jiang
DOI: 10.1039/C8CP00328A
Platinum microelectrodes on gadolinia doped ceria single crystals – bulk properties and electrode kinetics
DOI: 10.1039/C8CP00261D
On the contribution of f electrons to the quadratic hyperpolarizability: the case of lanthanide terpyridyl complexes
Fatima Ibersiene, Camille Latouche, Claudine Katan, Abdou Boucekkine
DOI: 10.1039/C8CP00853A
Structures of FEC-containing electrolytes and the stabilization mechanism at high voltage and elevated temperature
Yamin Wang, Debing Li, Xiaoying Yu, Chao Shang, Yingchun Liu, Qi Wang
DOI: 10.1039/C7CP08362A
Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals
Steffen Eusterwiemann, Armido Studer
DOI: 10.1039/C7CP05657E
Visible-light-driven CO2 photoreduction over ZnxCd1−xS solid solution coupling with tetra(4-carboxyphenyl)porphyrin iron(iii) chloride
Xuehua Zhang, Chunchao Hou, Lin Lin
DOI: 10.1039/C8CP02774A
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
Physical Chemistry Chemical Physics

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.




