Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C-60 Heterojunction Interface: A Theoretical Study on FnZnPc (n=0, 4, 8, 16) and CI(n)SubPc (n=0, 6)

doi:10.1021/acs.jpca.9b01937

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	Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C-60 Heterojunction Interface: A Theoretical Study on FnZnPc (n=0, 4, 8, 16) and CI(n)SubPc (n=0, 6)
	Bai, Rui-Rong 1,2; Zhang, Cai-Rong 1,2,3; Wu, You-Zhi 1; Shen, Yu-Lin 4; Liu, Zi-Jiang 5; Chen, Hong-Shan 3
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2019-05-09
卷号	123 期号:18 页码:4034-4047
ISSN号	1089-5639
DOI	10.1021/acs.jpca.9b01937
英文摘要	Molecular engineering is significantly important for developing electron donor and acceptor materials of active layers in organic photovoltaics (OPVs). The OPVs based on halogenated donors frequently produced high power conversion efficiencies. Here, based upon density functional theory calculations with optimally tuned range separation parameters and solid polarization effects, we studied the effects of donor halogenation on molecular geometries, electronic structures, excitation, and spectroscopic properties for FnZnPc (n = 0, 4, 8, 16) and Cl(n)SubPc (n = 0, 6) monomers and the complexes with C-60 as well as the photoinduced direct charge transfer (CT), exciton dissociation (ED), and charge recombination (CR) processes that were described by rate constants calculated using Marcus theory. The tiny differences of the molecular orbital energy gap, excitation, and spectroscopic properties of FnZnPc (n = 0, 4, 8, 16) and Cl(n)SubPc (n = 0, 6) monomers suggest that halogenation cannot effectively tune the electronic and optical gap but the significant decrease of molecular orbital energies support the idea that halogenation has a remarkable influence on the energy level alignment at heterojunction interfaces. The halogenation also enhances intermolecular binding energies between C-60 and donors and increases the CT excitation energies of donor/C-60 complexes, which are favorable for improving open circuit voltage. Furthermore, for FnZnPc/C-60 (n = 0, 4, 8, 16) and SubPc/C-60 (n = 0, 6) complexes, the CR rates dramatically decrease (several orders) with increasing number of halogen atoms (except for F16ZnPc/C-60), meaning suppression of CR processes by halogenation. As for the special case of F16ZnPc/C-60, it underlines the importance of fluorination degree in molecular design of donor materials. This study provides a theoretical understanding of the halogenation effects of donors in OPVs and may be helpful in molecular design for electron donor materials.
资助项目	National Natural Science Foundation of China[11164016]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000467780800012
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/31868]
专题	理学院材料科学与工程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, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China 3.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China 4.Gansu Comp Ctr, Lanzhou 730000, Gansu, Peoples R China 5.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Bai, Rui-Rong,Zhang, Cai-Rong,Wu, You-Zhi,et al. Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C-60 Heterojunction Interface: A Theoretical Study on FnZnPc (n=0, 4, 8, 16) and CI(n)SubPc (n=0, 6)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2019,123(18):4034-4047.
APA	Bai, Rui-Rong,Zhang, Cai-Rong,Wu, You-Zhi,Shen, Yu-Lin,Liu, Zi-Jiang,&Chen, Hong-Shan.(2019).Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C-60 Heterojunction Interface: A Theoretical Study on FnZnPc (n=0, 4, 8, 16) and CI(n)SubPc (n=0, 6).JOURNAL OF PHYSICAL CHEMISTRY A,123(18),4034-4047.
MLA	Bai, Rui-Rong,et al."Donor Halogenation Effects on Electronic Structures and Electron Process Rates of Donor/C-60 Heterojunction Interface: A Theoretical Study on FnZnPc (n=0, 4, 8, 16) and CI(n)SubPc (n=0, 6)".JOURNAL OF PHYSICAL CHEMISTRY A 123.18(2019):4034-4047.