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DOI	10.1039/c6ee03456j
	Modelling the morphology and thermomechanical behaviour of low-bandgap conjugated polymers and bulk heterojunction films
	Root S.E.; Jackson N.E.; Savagatrup S.; Arya G.; Lipomi D.J.
发表日期	2017
ISSN	17545692
起始页码	558
结束页码	569
卷号	10 期号:2
英文摘要	This paper describes the use of molecular dynamics (MD) to predict the nanoscale morphology and thermomechanical behavior of three low-bandgap semiconducting polymers and their blends with PC71BM. While the three polymers modeled in this study - PTB7, PDTSTPD, and TQ1 - all exhibit the donor-acceptor motif characteristic of high-performance donor materials in organic solar cells, they exemplify different morphologies in the solid state. Predictions from the atomistic simulations presented here include the average conjugation length of the polymers, the structural arrangement of conjugated donor and acceptor units in neat and bulk heterojunction (BHJ) films, as well as the glass transition temperature and tensile modulus of neat and BHJ polymer films. Calculated tangent correlation functions exhibit oscillatory decay. This finding suggests that DA polymers are more appropriately modeled as ribbon-like chains as opposed to worm-like chains. To account for the range of morphologies accessible by processing manipulations, both a melt-quenched and a self-aggregated morphology are prepared. Owing to the greater free volume of the self-aggregated morphology, these solid structures are found to be softer and weaker than the melt-quenched morphologies. The experimental modulus measured previously for PDTSTPD is similar to the predicted self-aggregated morphology, while the experimental modulus of PTB7 is similar to the predicted melt-quenched modulus. Our comparisons with experiment suggest that solution-processing plays a critical role in optimizing the mechanical properties of conjugated polymeric materials. Overall, the results of this study suggest the promise of MD simulations in determining the ways in which molecular structure influences the morphology and mechanical properties of bulk heterojunction films for solar cells and other organic electronic devices. © The Royal Society of Chemistry 2017.
英文关键词	Biomechanics; Chains; Conjugated polymers; DNA sequences; Energy gap; Glass transition; Heterojunctions; Mechanical properties; Molecular dynamics; Morphology; Nanostructured materials; Organic polymers; Organic solar cells; Polymer solar cells; Semiconducting polymers; Solar cells; Atomistic simulations; Bulk heterojunction (BHJ); Low band gap conjugated polymers; Morphology and mechanical properties; Organic electronic devices; Structural arrangement; Thermo-mechanical behaviors; Thermomechanical behaviour; Polymer films; correlation; electrical conductivity; experimental study; film; glass; nanotechnology; optimization; photovoltaic system; polymer; solar power; temperature; thermomechanics
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190531
作者单位	Department of NanoEngineering, University of California, 9500 Gilman Drive, Mail Code 0448, San Diego, CA 92093-0448, United States; Institute for Molecular Engineering, University of Chicago, Chicago, IL 60615, United States
推荐引用方式 GB/T 7714	Root S.E.,Jackson N.E.,Savagatrup S.,et al. Modelling the morphology and thermomechanical behaviour of low-bandgap conjugated polymers and bulk heterojunction films[J],2017,10(2).
APA	Root S.E.,Jackson N.E.,Savagatrup S.,Arya G.,&Lipomi D.J..(2017).Modelling the morphology and thermomechanical behaviour of low-bandgap conjugated polymers and bulk heterojunction films.Energy & Environmental Science,10(2).
MLA	Root S.E.,et al."Modelling the morphology and thermomechanical behaviour of low-bandgap conjugated polymers and bulk heterojunction films".Energy & Environmental Science 10.2(2017).