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Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells
Liu, Yan Fang1; Guan, Jing1; Hu, Deping1,2; Du, Likai1; Sun, Hao3,4,5; Gao, Jun6; Zhao, Jin3,4,5; Lan, Zhenggang1,2
2015-04-23
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
卷号119期号:16页码:8417-8430
摘要

A series of acene-modified zinc-porphyrin dyes (benzene to pentacene, denoted as LAC-1 to LAC-5) were chosen to examine their performance as photosensitizers in dye-sensitized solar cells (DSSCs). Their structural, electronic, and optical properties were investigated at the DFT/TDDFT levels using various theoretical models (i.e., the gas phase model and the implicit/explicit solvent model). The dye@TiO2 complex was used to investigate the dye/semiconductor interfaces using both the cluster and periodic models. After a careful examination of the dependence of the results on different theoretical approaches, some basic principles could be derived based on the theoretical investigation of structure function relationships in isolated dyes and dye-TiO2 assemblies. Based on these ideas, some general suggestions can be proposed for the future design of dyes for use in DSSCs. For instance, the DFT functionals used in estimating the critical parameters for DSSCs should be carefully validated. Sometimes the performances of the DFT functionals can be improved by a specific energy-shift correction to compensate for systematic errors. Benchmark calculations indicated that the best approach for depicting the reduction potentials is either the M06-2X functional combined with the formula Delta E-red = (E-0 - E-)(Gs) or the B3LYP functional combined with Koopman's Theorem. The best functional for estimating the excitation energies was found to be LC-omega PBE. The impact of significant thermal fluctuations on the optoelectronic properties of dyes may also be an important consideration in the prediction of more efficient dyes for use DSSCs. In contrast to the selection of DFT functionals, both the cluster and periodic models resulted in consistent views of the dye-TiO2 interactions, indicating that the use of either model should achieve reasonable results at least in the qualitative manner.

文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
DOI10.1021/jp507746p
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; TRANSFER EXCITED-STATES ; INTERFACIAL ELECTRON-TRANSFER ; AUGMENTED-WAVE METHOD ; ORGANIC-DYE ; MOLECULAR-DYNAMICS ; TIO2 NANOPARTICLES ; ENERGY-LEVELS ; PHOTOVOLTAIC APPLICATIONS ; ADSORPTION GEOMETRY
收录类别SCI
语种英语
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号WOS:000353603500001
引用统计
文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/6482
专题蛋白质设计研究组
作者单位1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Shandong, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China
4.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
5.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum, Hefei 230026, Anhui, Peoples R China
6.Shandong Univ, Key Lab Theoret & Computat Chem, Jinan 250100, Peoples R China
推荐引用方式
GB/T 7714
Liu, Yan Fang,Guan, Jing,Hu, Deping,et al. Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(16):8417-8430.
APA Liu, Yan Fang.,Guan, Jing.,Hu, Deping.,Du, Likai.,Sun, Hao.,...&Lan, Zhenggang.(2015).Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells.JOURNAL OF PHYSICAL CHEMISTRY C,119(16),8417-8430.
MLA Liu, Yan Fang,et al."Computational Investigation of Acene-Modified Zinc-Porphyrin Based Sensitizers for Dye-Sensitized Solar Cells".JOURNAL OF PHYSICAL CHEMISTRY C 119.16(2015):8417-8430.
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