Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics

doi:10.1021/acs.jpcc.6b10851

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	Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
	Boschetto, Gabriele 3; Xue, Hong-Tao 3,4; Dziedzic, Jacek 2,3; Krompiec, Michal 1; Skylaris, Chris-Kriton 3
刊名	Journal of Physical Chemistry C
	2017-02-09
卷号	121 期号:5 页码:2529-2538
关键词	Block copolymers Electronic properties Electronic structure Energy gap Materials properties Computational model Device architectures High power conversion Long-chain oligomers Organic photovoltaics Polymer composition Statistical copolymers Systematic analysis
ISSN号	19327447
DOI	10.1021/acs.jpcc.6b10851
英文摘要	Statistical block copolymers, composed of donor (D) and acceptor (A) blocks, are a novel type of material for organic photovoltaics (OPVs) devices. In particular a new series of polymers based on PBTZT-stat-BDTT-8, recently developed by Merck, offers high solubility in different solvents, and a high power conversion efficiency (PCE) in different device architectures. Although it is known that the electronic properties of these materials may be significantly affected by attaching different functional groups on different blocks, it is not fully clear how important the influence of the polymer composition (i.e., the D/A block ratio) is, even if previous studies suggest that this might also have an effect. Therefore, the effect of the polymer composition in terms of HOMO, LUMO energies, and band gap was explored by studying a number of long chain oligomers with more than 1000 atoms each and with different D/A ratios. This study, that is novel both conceptually and methodologically, was made possible by using the linear-scaling reformulation of DFT implemented in the ONETEP code. Our results showed that changing the composition has a significant effect on the electronic structure of statistical copolymers, making this an alternative and suitable strategy to obtain materials with desired properties. Also, a systematic analysis of the effect of a range of different substituents placed in the D and A blocks of PBTZT-stat-BDTT-8 was performed in order to investigate how this class of materials responds to functionalization. We found that it is not possible to know a priori using chemical intuition what kind of influence different types of functional groups may have on these systems, and therefore, computational modeling is essential. (Figure Presented). © 2017 American Chemical Society.
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	American Chemical Society
WOS记录号	WOS:000394080900005
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150186]
专题	省部共建有色金属先进加工与再利用国家重点实验室
作者单位	1.Merck Chemicals Ltd., Chilworth Technical Centre, University Parkway, Southampton; SO16 7QD, United Kingdom; 2.Faculty of Applied Physics and Mathematics, Gdask University of Technology, Gdask, Poland 3.School of Chemistry, University of Southampton, Highfield, Southampton; SO17 1BJ, United Kingdom; 4.State Key Laboratory of Advanced Processing and Recycling of Non-Ferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China;
推荐引用方式 GB/T 7714	Boschetto, Gabriele,Xue, Hong-Tao,Dziedzic, Jacek,et al. Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics[J]. Journal of Physical Chemistry C,2017,121(5):2529-2538.
APA	Boschetto, Gabriele,Xue, Hong-Tao,Dziedzic, Jacek,Krompiec, Michal,&Skylaris, Chris-Kriton.(2017).Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics.Journal of Physical Chemistry C,121(5),2529-2538.
MLA	Boschetto, Gabriele,et al."Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics".Journal of Physical Chemistry C 121.5(2017):2529-2538.