Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells | |
Xu, Peng1; Zhang, Cai-Rong1; Wu, You-Zhi2; Yuan, Li-Hua1; Chen, Yu-Hong1; Liu, Zi-Jiang3; Chen, Hong-Shan4 | |
2020-05-07 | |
发表期刊 | Journal of Physical Chemistry A |
ISSN | 10895639 |
卷号 | 124期号:18页码:3626-3635 |
摘要 | Due to the role of dyes in dye-sensitized solar cells (DSSCs), designing novel dye sensitizers is an effective strategy to improve the power conversion efficiency. To this end, the fundamental issue is understanding the sensitizer's trilateral relationship among its molecular structure, optoelectronic properties, and photovoltaic performance. Considering the good performance of N-annulated perlyene dye sensitizers, the geometries, electronic structures, and excitations of the selected representative organic dye sensitizers C276, C277, and C278 as well as dyes adsorbed on TiO2 clusters were calculated in order to investigate the relationship between molecular structures and properties. It was found that fusing thienyl to N-annulated perlyene can elevate the highest occupied molecular orbital (HOMO) energy, reduce the orbital energy gap, increase the density of states, expand the HOMO to the benzothiadiazole moiety, enhance the charge transfer excitation, elongate the fluorescence lifetime, amplify the light harvesting efficiency, and induce a red-shift of the absorption spectra. The transition configurations and molecular orbitals of the dye-adsorbed systems support that the electron injection in DSSCs based on these dyes is a fast mode. Based on extensive analysis of the electronic structures and excitation properties of these dye sensitizers and the dye-adsorbed systems, we present new quantities as open-circuit voltage and short-circuit current density descriptors that celebrate the quantitative bridge between the photovoltaic parameters and the electronic structure-related properties in order to expose the relationship between properties and performance. The results of this work are critical for the design of novel dye sensitizers for solar cells. Copyright © 2020 American Chemical Society. |
关键词 | Charge transfer Electric network analysis Electronic structure Energy efficiency Molecular orbitals Molecular structure Open circuit voltage Oxide minerals Red Shift Solar power generation Structural properties Titanium dioxide Charge-transfer excitations Fluorescence lifetimes Highest occupied molecular orbital Optoelectronic properties Photovoltaic parameters Photovoltaic performance Power conversion efficiencies Structures and properties |
DOI | 10.1021/acs.jpca.0c01746 |
收录类别 | SCI ; SCIE ; EI |
语种 | 英语 |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
WOS记录号 | WOS:000535175000016 |
出版者 | American Chemical Society |
EI入藏号 | 20202108694799 |
EI主题词 | Dye-sensitized solar cells |
EI分类号 | 408 Structural Design - 482.2 Minerals - 525.2 Energy Conservation - 615.2 Solar Power - 702.3 Solar Cells - 703.1.1 Electric Network Analysis - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 804.2 Inorganic Compounds - 951 Materials Science |
来源库 | Compendex |
分类代码 | 408 Structural Design - 482.2 Minerals - 525.2 Energy Conservation - 615.2 Solar Power - 702.3 Solar Cells - 703.1.1 Electric Network Analysis - 801.4 Physical Chemistry - 802.2 Chemical Reactions - 804.2 Inorganic Compounds - 951 Materials Science |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/115646 |
专题 | 理学院 兰州理工大学 材料科学与工程学院 |
通讯作者 | Zhang, Cai-Rong |
作者单位 | 1.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China; 2.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China; 3.Lanzhou City Univ, Dept Phys, Lanzhou 730070, Gansu, Peoples R China; 4.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China |
第一作者单位 | 理学院 |
通讯作者单位 | 理学院 |
第一作者的第一单位 | 理学院 |
推荐引用方式 GB/T 7714 | Xu, Peng,Zhang, Cai-Rong,Wu, You-Zhi,et al. Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells[J]. Journal of Physical Chemistry A,2020,124(18):3626-3635. |
APA | Xu, Peng.,Zhang, Cai-Rong.,Wu, You-Zhi.,Yuan, Li-Hua.,Chen, Yu-Hong.,...&Chen, Hong-Shan.(2020).Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells.Journal of Physical Chemistry A,124(18),3626-3635. |
MLA | Xu, Peng,et al."Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells".Journal of Physical Chemistry A 124.18(2020):3626-3635. |
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