The Halogenation Effects of Electron Acceptor ITIC for Organic Photovoltaic Nano-Heterojunctions

doi:10.3390/nano11123417

	The Halogenation Effects of Electron Acceptor ITIC for Organic Photovoltaic Nano-Heterojunctions
	Wang, Yu 4; Zhang, Cairong 4; Yang, Bing 4; Yuan, Lihua 4; Gong, Jijun 4; Liu, Zijiang 3; Wu, Youzhi 2; Chen, Hongshan 1
刊名	NANOMATERIALS
	2021-12-01
卷号	11 期号:12
关键词	electronic structure excitation acceptor halogenation organic photovoltaic electron transfer
DOI	10.3390/nano11123417
英文摘要	Molecular engineering plays a critical role in the development of electron donor and acceptor materials for improving power conversion efficiency (PCE) of organic photovoltaics (OPVs). The halogenated acceptor materials in OPVs have shown high PCE. Here, to investigate the halogenation mechanism and the effects on OPV performances, based on the density functional theory calculations with the optimally tuned screened range-separated hybrid functional and the consideration of solid polarization effects, we addressed the halogenation effects of acceptor ITIC, which were modeled by bis-substituted ITIC with halogen and coded as IT-2X (X = F, Cl, Br), and PBDB-T:ITIC, PBDB-T:IT-2X (X = F, Cl, Br) complexes on their geometries, electronic structures, excitations, electrostatic potentials, and the rate constants of charge transfer, exciton dissociation (ED), and charge recombination processes at the heterojunction interface. The results indicated that halogenation of ITIC slightly affects molecular geometric structures, energy levels, optical absorption spectra, exciton binding energies, and excitation properties. However, the halogenation of ITIC significantly enlarges the electrostatic potential difference between the electron acceptor and donor PBDB-T with the order from fluorination and chlorination to bromination. The halogenation also increases the transferred charges of CT states for the complexes. Meanwhile, the halogenation effects on CT energies and electron process rates depend on different haloid elements. No matter which kinds of haloid elements were introduced in the halogenation of acceptors, the ED is always efficient in these OPV devices. This work provides an understanding of the halogenation mechanism, and is also conducive to the designing of novel materials with the aid of the halogenation strategy.
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	MDPI
WOS记录号	WOS:000736257200001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/154968]
专题	能源与动力工程学院材料科学与工程学院理学院
作者单位	1.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Peoples R China 2.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Peoples R China; 3.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China; 4.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Peoples R China;
推荐引用方式 GB/T 7714	Wang, Yu,Zhang, Cairong,Yang, Bing,et al. The Halogenation Effects of Electron Acceptor ITIC for Organic Photovoltaic Nano-Heterojunctions[J]. NANOMATERIALS,2021,11(12).
APA	Wang, Yu.,Zhang, Cairong.,Yang, Bing.,Yuan, Lihua.,Gong, Jijun.,...&Chen, Hongshan.(2021).The Halogenation Effects of Electron Acceptor ITIC for Organic Photovoltaic Nano-Heterojunctions.NANOMATERIALS,11(12).
MLA	Wang, Yu,et al."The Halogenation Effects of Electron Acceptor ITIC for Organic Photovoltaic Nano-Heterojunctions".NANOMATERIALS 11.12(2021).