Lanzhou University of Technology Institutional Repository (LUT_IR)
Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin | |
Zhang, Cai-Rong1,2; Li, Xing-Yu1; Shen, Yu-Lin3; Wu, You-Zhi2; Liu, Zi-Jiang4; Chen, Hong-Shan5 | |
2017-04-06 | |
发表期刊 | JOURNAL OF PHYSICAL CHEMISTRY A |
ISSN | 1089-5639 |
卷号 | 121期号:13页码:2655-2664 |
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. |
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 |
DOI | 10.1021/acs.jpca.6b12979 |
收录类别 | SCI ; SCIE |
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:000398880800015 |
出版者 | AMER CHEMICAL SOC |
EI入藏号 | 20172203711763 |
EI主题词 | Dye-sensitized solar cells |
EI分类号 | 641.1 Thermodynamics - 801.4 Physical Chemistry - 801.4.1 Electrochemistry - 804.1 Organic Compounds - 931.3 Atomic and Molecular Physics |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/33302 |
专题 | 省部共建有色金属先进加工与再利用国家重点实验室 材料科学与工程学院 理学院 |
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.Gansu Comp Ctr, Lanzhou 730000, Peoples R China; 4.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Peoples R China; 5.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China |
第一作者单位 | 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 |
通讯作者单位 | 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 |
第一作者的第一单位 | 理学院 |
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. |
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