A comparative MD study of the local structure of polymer semiconductors P3HT and PBTTT

Literature Information

Publication Date 2010-09-23
DOI 10.1039/C0CP00785D
Impact Factor 3.676
Authors

Khanh Do, Roland Faller, Adam J. Moulé


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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.

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