Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation

doi:10.1007/s00214-018-2242-z

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	Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation
	Fu, Lu-Lu 1; Geng, Hua 1,2; Wang, Guo 1; Duan, Yu-Ai 1; Geng, Yun 3; Peng, Qian 2; Zhu, Rui 1; Xiao, Tian-tian 1; Wang, Wen 1; Liao, Yi 1
刊名	THEORETICAL CHEMISTRY ACCOUNTS
	2018-04-11
卷号	137 期号:5 页码:1-11
关键词	Small Molecular Organic Solar Cells Density Functional Theory (Dft) Electron-withdrawing Terminal Group Modulation Benzo[1 2:4 5-b ']-dithiophene
ISSN号	1432-881X
DOI	10.1007/s00214-018-2242-z
英文摘要	Rational end group modification has been found as an effective strategy to improve power conversion efficiencies (PCEs) for photovoltaic materials. However, due to different electronic processes competition, various interaction factors must be taken into account to make materials design. Through density functional theory (DFT) and time-dependent DFT (TD-DFT), the effect of electron-withdrawing substitution on benzodithiophene-based donor materials from the open circuit voltage (), light absorption, exciton dissociation to charge transport in bulk materials has been investigated. The results point to that strong electron-withdrawing end group remarkably (1) enhances due to lowered HOMO energy level; (2) induces photon absorption redshift due to narrow optical gap (E (g)); (3) facilitates exciton dissociation because of enhanced intramolecular charge transfer character. However, there is no direct correlation between electron-withdrawing ability and charge transport properties, since steric hindrance, noncovalent interaction and electrostatic interaction altogether have large impact on intermolecular stacking and then charge mobility. Comprehensive factors should be considered to improve PCEs for photovoltaic materials. Impressively, the designed molecule SM8 with dicyanovinyl-capped reveals excellent optical-electron properties, which may be a promising donor for high performance SM-OSCs.
语种	英语
出版者	SPRINGER
WOS记录号	WOS:000429856800001
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/46055]
专题	中国科学院化学研究所
通讯作者	Geng, Hua; Duan, Yu-Ai; Liao, Yi
作者单位	1.Capital Normal Univ, Dept Chem, Beijing 100048, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China 3.Northeast Normal Univ, Inst Funct Mat Chem, Fac Chem, Changchun 130024, Jilin, Peoples R China
推荐引用方式 GB/T 7714	Fu, Lu-Lu,Geng, Hua,Wang, Guo,et al. Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation[J]. THEORETICAL CHEMISTRY ACCOUNTS,2018,137(5):1-11.
APA	Fu, Lu-Lu.,Geng, Hua.,Wang, Guo.,Duan, Yu-Ai.,Geng, Yun.,...&Liao, Yi.(2018).Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation.THEORETICAL CHEMISTRY ACCOUNTS,137(5),1-11.
MLA	Fu, Lu-Lu,et al."Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation".THEORETICAL CHEMISTRY ACCOUNTS 137.5(2018):1-11.