Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin

doi:10.1021/acs.jpca.6b12979

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	Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin
	Zhang, Cai-Rong 2,3; Li, Xing-Yu 2; Shen, Yu-Lin 4; Wu, You-Zhi 3; Liu, Zi-Jiang 5; Chen, Hong-Shan 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2017-04-06
卷号	121 期号:13 页码:2655-2664
关键词	Binding energy Density functional theory Design for testability Electronic structure Free energy Molecular modeling Porphyrins Broad absorptions Conjugation length Energy variations Excitation properties Exciton-binding energy Molecular docking Power conversion efficiencies Time-dependent DFT
ISSN号	1089-5639
DOI	10.1021/acs.jpca.6b12979
英文摘要	Novel dye sensitizers are highly expected in the development of dye-sensitized solar cells (DSSCs) because dye sensitizers can significantly affect the power conversion efficiency (PCE). Here, the molecular docking strategy is applied to design panchromatic dye sensitizers for DSSCs to improve light-harvesting efficiency covering the full solar spectrum. Considering the broad absorption bands of tetraanthracenylporphyrins (TAnPs) and tetraazuleneporphyrins (TAzPs), based upon porphyrin dye sensitizer YD2-o-C8, the panchromatic dye sensitizers coded as H-2(TAnP)-alpha, H-2(TAzP)-gamma, H-2(TAzP)-epsilon, and H-2(TAzP)-delta are designed by the substitution of the porphyrin-ring in YD2-o-C8 with,TAriPs and TAzPs moieties at different positions. The geometries, electronic structures, and excitation properties of the designed dye sensitizers are investigated using density functional theory (DFT) and time-dependent IVT methods. The analysis of geoinetries, conjugation lengths, electronic structures, absorption spectra, transition configurations,exciton binding energiev and free energy variations for electron injection and dye regeneration supports that the designed molecules are effective to be applied as potential candidates of dye sensitizers for DSSCs. Among the designed dye sensitizers, H2(TAzP)-gamma and H2:(TAr:13)-alpha must have the better performance in DSSCs.
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:000398880800015
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/33302]
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.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China 3.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 4.Gansu Comp Ctr, Lanzhou 730000, Peoples R China 5.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Cai-Rong,Li, Xing-Yu,Shen, Yu-Lin,et al. Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2017,121(13):2655-2664.
APA	Zhang, Cai-Rong,Li, Xing-Yu,Shen, Yu-Lin,Wu, You-Zhi,Liu, Zi-Jiang,&Chen, Hong-Shan.(2017).Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin.JOURNAL OF PHYSICAL CHEMISTRY A,121(13),2655-2664.
MLA	Zhang, Cai-Rong,et al."Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin".JOURNAL OF PHYSICAL CHEMISTRY A 121.13(2017):2655-2664.