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

doi:10.1021/acs.jpcc.6b10851

	Effect of Polymerization Statistics on the Electronic Properties of Copolymers for Organic Photovoltaics
	Boschetto, Gabriele 1; Xue, Hong-Tao1,3 ; Dziedzic, Jacek 1,4; Krompiec, Michal 2; Skylaris, Chris-Kriton 1
	2017-02-09
发表期刊	Journal of Physical Chemistry C
ISSN	19327447
卷号	121 期号:5 页码:2529-2538
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.
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
DOI	10.1021/acs.jpcc.6b10851
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000394080900005
出版者	American Chemical Society
EI入藏号	20170903396490
EI主题词	Photovoltaic effects
EI分类号	815.1 Polymeric Materials
引用统计	被引频次：11[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://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
通讯作者	Skylaris, Chris-Kriton
作者单位	1.Univ Southampton, Sch Chem, Southampton SO17 1BJ, Hants, England; 2.Merck Chem Ltd, Chilworth Tech Ctr, Univ Pkwy, Southampton SO16 7QD, Hants, England; 3.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China; 4.Gdansk Univ Technol, Fac Appl Phys & Math, Gdansk, Poland
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.