| Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance | |
Qiu, Meng1; Brandt, Rasmus G.2,3; Niu, Yingli4; Bao, Xichang1 ; Yu, Donghong2,3; Wang, Ning1; Han, Liangliang1; Yu, Liangmin5; Xia, Shuwei5; Yang, Renqiang1,6
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| 2015-04-23 | |
| Source Publication | JOURNAL OF PHYSICAL CHEMISTRY C
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| Volume | 119Issue:16Pages:8501-8511 |
| Abstract | Calculations have been made regarding the strong electron-withdrawing cyano (-CN) group, which was introduced onto the backbone of poly(3-hexylthiophene) (P3HT), as an effective way to improve the parameters essential for the photovoltaic performance of organic solar cells (OSCs). The substitution effect on the optical and photovoltaic properties of various CN-substituted P3HT are comprehensively investigated by means of density functional theory and molecular dynamics simulation. The results of theoretical modeling indicate that the direct introduction of strong electron-withdrawing group -CN onto the backbone of P3HT, can not only significantly reduce the HOMO level of polymer which leads to increased open circuit voltage (V-OC) in solar cells, but also exhibit red-shifted absorption spectra and increased hole mobility, which might lead to the enhancement of the short circuit current (J(SC)) and the fill factor (FF) in comparison to pristine P3HT and fluorine (F)-substituted P3HT. These results provide a fundamental understanding of how different electron-withdrawing groups influence the photophysical, electrochemical, and optoelectronic properties of conjugated polymers and potentially provide useful information for better design strategy for OSCs. |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences ; Technology |
| DOI | 10.1021/acs.jpcc.5b01071 |
| WOS Keyword | POLYMER SOLAR-CELLS ; POWER CONVERSION EFFICIENCY ; FIELD-EFFECT TRANSISTORS ; ORGANIC SEMICONDUCTORS ; BULK-HETEROJUNCTION ; CHARGE-TRANSPORT ; MOLECULAR-WEIGHT ; REGIOREGULAR POLYTHIOPHENES ; CONJUGATED OLIGOMERS ; SEXITHIOPHENE FILMS |
| Indexed By | SCI |
| 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:000353603500011 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.qibebt.ac.cn/handle/337004/6481 |
| Collection | 先进有机功能材料研究组 |
| Affiliation | 1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, CAS Key Lab Biobased Mat, Qingdao 266101, Peoples R China 2.Aalborg Univ, Dept Chem & Biosci, DK-9220 Aalborg, Denmark 3.Sino Danish Ctr Educ & Res SDC, DK-8000 Aarhus, Denmark 4.Chinese Acad Sci, Natl Ctr Nanosci & Technol, Key Lab Standardizat & Measurement Nanotechnol, Beijing 100190, Peoples R China 5.Ocean Univ China, Coll Chem & Chem Engn, Qingdao 266100, Peoples R China 6.S China Univ Technol, State Key Lab Luminescent Mat & Devices, Guangzhou 510641, Guangdong, Peoples R China |
| Recommended Citation GB/T 7714 | Qiu, Meng,Brandt, Rasmus G.,Niu, Yingli,et al. Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2015,119(16):8501-8511. |
| APA | Qiu, Meng.,Brandt, Rasmus G..,Niu, Yingli.,Bao, Xichang.,Yu, Donghong.,...&Yang, Renqiang.(2015).Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance.JOURNAL OF PHYSICAL CHEMISTRY C,119(16),8501-8511. |
| MLA | Qiu, Meng,et al."Theoretical Study on the Rational Design of Cyano-Substituted P3HT Materials for OSCs: Substitution Effect on the Improvement of Photovoltaic Performance".JOURNAL OF PHYSICAL CHEMISTRY C 119.16(2015):8501-8511. |
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