The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage

doi:10.1016/j.matchemphys.2017.10.029

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	The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage
	Zhang, Yang 1; Zhang, Cai-Rong 1,2; Yuan, Li-Hua 1; Zhang, Mei-Ling 1; Chen, Yu-Hong 1,2; Liu, Zi-Jiang 3; Chen, Hong-Shan 4
刊名	MATERIALS CHEMISTRY AND PHYSICS
	2018-01-15
卷号	204 页码:95-104
关键词	Fullerene derivatives Electronic structures Excited states Optical properties Organic solar cells
ISSN号	0254-0584
DOI	10.1016/j.matchemphys.2017.10.029
英文摘要	As electronic acceptor materials in heterojunction, fullerene derivatives (FDs) can significantly affect the power conversion efficiency of organic solar cells (OSCs). Here, in order to investigate the number and size effects of fullerene-cage in FDs for OSCs, the geometries, electronic structures and related properties, as well as photovoltaic parameters of several FDs, including MP, PCBM, BP, TP and PC71BM, were analyzed based upon density functional theory (DFT) and time dependent DFT calculations. The results indicate that the fullerene-size is more important than the number of fullerene-unit to affect the local geometrical parameters, energy level alignments, hyper-polarizabilities, and optical absorptions in visible region. Furthermore, the lowest unoccupied molecular orbital (LUMO) energies are almost same for these FDs, and the orbital energies near frontier molecular orbitals for BP and TP exhibit two- and three-fold quasi degenerate, respectively. The transition configurations and molecular orbitals reveal the absorption bands in visible region of MP, PCBM, PC71BM and TP are local excitations, and that of BP are charge transfer excitations. The similar open-circuit voltages and fill factors of OSCs based upon P3HT/MP, P3HT/PCBM, P3HT/BP, P3HT/TP, and P3HT/PC71BM blend films result from the similar LUMO energy levels of these FDs. (C) 2017 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[11164016]
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000418218600012
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32832]
专题	理学院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	Zhang, Cai-Rong
作者单位	1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 3.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Gansu, Peoples R China 4.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Yang,Zhang, Cai-Rong,Yuan, Li-Hua,et al. The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage[J]. MATERIALS CHEMISTRY AND PHYSICS,2018,204:95-104.
APA	Zhang, Yang.,Zhang, Cai-Rong.,Yuan, Li-Hua.,Zhang, Mei-Ling.,Chen, Yu-Hong.,...&Chen, Hong-Shan.(2018).The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage.MATERIALS CHEMISTRY AND PHYSICS,204,95-104.
MLA	Zhang, Yang,et al."The electronic structures and optical properties of fullerene derivatives for organic solar cells: The number and size effects of fullerene-cage".MATERIALS CHEMISTRY AND PHYSICS 204(2018):95-104.