Northwest Normal University Institutional Repository （NWNU_IR）
| Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations | |
Ding, Wei-Lu1; Wang, Dong-Mei1,2; Geng, Zhi-Yuan1  ; Zhao, Xiao-Ling1; Yan, Yun-Feng1
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| 2013-08-29 | |
| Source Publication | Journal of Physical Chemistry C
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| ISSN | 1932-7447 |
| Volume | 117Issue:34Pages:17382-17398 |
| Abstract | A series of new D-A-π-A indoline-based metal-free dyes, which are derived from the reported dye WS-9, have been designed and characterized theoretically for application in future dye-sensitized solar cells (DSSCs). The absorption, light harvesting efficiency, kinetics of charge injection, and recombination for all chromophores have been systematically investigated via first-principles calculations. We find that featuring the quinoxaline auxiliary acceptor instead of benzothiadiazole and modification on the -A acceptor (2-cyanoacrylic acid) with the -A1 acceptor (2,3-dicyanoacrylic acid) could result in a positive influence in dye CDQ-A1 with respect to WS-9, which induces a remarkable enhancement of the parameters in close connection with the short-circuit current density (Jsc) as well as the open-circuit photovoltage (Voc). In comparison to another CDQ dye, CDQ-A4, which differs from CDQ-A1 by only the acceptor group, CDQ-A1 displays outstanding performance due to its key parameters (i.e., absorption wavelength, light harvesting efficiency, dipole moment, less electron recombination) to achieve a balance between competing factors. © 2013 American Chemical Society. |
| Keyword | Chromophores Dye-sensitized solar cells Efficiency Absorption wavelengths Acceptor groups Benzothiadiazoles Electron recombinations First-principles calculation Light-harvesting Molecular engineering Open-circuit photovoltage |
| DOI | 10.1021/jp402645h |
| Indexed By | EI ; SCIE |
| Language | 英语 |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Subject | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000323917300003 |
| Publisher | American Chemical Society |
| EI Accession Number | 20133716723050 |
| EI Keywords | Calculations |
| EI Classification Number | 702.3 Solar Cells ; 804.1 Organic Compounds ; 913.1 Production Engineering ; 921 Mathematics |
| Original Document Type | Journal article (JA) |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | https://ir.nwnu.edu.cn/handle/39RV6HYL/30325 |
| Collection | 实体学院_化学化工学院_化工系 实体学院_化学化工学院 |
| Corresponding Author | Geng, Zhi-Yuan |
| Affiliation | 1.Northwest Normal Univ, Gansu Key Lab Polymer Mat, Key Lab Ecoenvironm Related Polymer Mat, Coll Chem & Chem Engn,Minist Educ, Lanzhou 730070, Gansu, Peoples R China; 2.Baoji Coll Arts & Sci, Dept Chem, Baoji 721013, Shaanxi, Peoples R China |
| First Author Affilication | 化工系 |
| Corresponding Author Affilication | 化工系 |
| First Signature Affilication | 化工系 |
| Recommended Citation GB/T 7714 | Ding, Wei-Lu,Wang, Dong-Mei,Geng, Zhi-Yuan,et al. Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations[J]. Journal of Physical Chemistry C,2013,117(34):17382-17398. |
| APA | Ding, Wei-Lu,Wang, Dong-Mei,Geng, Zhi-Yuan,Zhao, Xiao-Ling,&Yan, Yun-Feng.(2013).Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations.Journal of Physical Chemistry C,117(34),17382-17398. |
| MLA | Ding, Wei-Lu,et al."Molecular engineering of indoline-based D-A-π-A organic sensitizers toward high efficiency performance from first-principles calculations".Journal of Physical Chemistry C 117.34(2013):17382-17398. |
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| Ding-2013-Molecular （2688KB） | 期刊论文 | 开放获取 | CC BY-NC-SA | View Download | ||
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