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-Rong1,2,3 ; Wu, You-Zhi1 ; Shen, Yu-Lin 4; Liu, Zi-Jiang 5; Chen, Hong-Shan 3
	2019-05-09
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY A
ISSN	1089-5639
卷号	123 期号:18 页码:4034-4047
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.
DOI	10.1021/acs.jpca.9b01937
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[11164016]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000467780800012
出版者	AMER CHEMICAL SOC
引用统计	被引频次：24[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/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
第一作者单位	省部共建有色金属先进加工与再利用国家重点实验室; 理学院
通讯作者单位	省部共建有色金属先进加工与再利用国家重点实验室; 理学院
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
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.

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