Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: A comparative study of BTPT-4F and BTPTT-4F | |
Bai, Rui-Rong1; Zhang, Cai-Rong1; Wu, You-Zhi2; Zhang, Mei-Ling1; Chen, Yu-Hong1; Liu, Zi-Jiang3; Chen, Hong-Shan4 | |
2020-04-14 | |
发表期刊 | New Journal of Chemistry |
ISSN | 11440546 |
卷号 | 44期号:14页码:5224-5234 |
摘要 | Molecular engineering of electron donors and acceptors for organic bulk heterojunction solar cells is critical to develop novel materials with improved power conversion efficiency. Here, the non-fullerene acceptors (NFAs) BTPT-4F and BTPTT-4F combined with an electron donor, P2F-EHp, were taken as a representative system to theoretically study the effects of the fusion of thienyl into the backbone of NFAs. On the basis of extensive quantum chemistry calculations, it was found that fusing thienyl into the backbone elevated the highest occupied molecular orbital (HOMO) energy, reduced the gap between the HOMO and the lowest unoccupied molecular orbital, decreased the dipole moment, enhanced the light absorbance and generated red-shifts in the absorption bands. The data for the P2F-EHp/BTPT-4F and P2F-EHp/BTPTT-4F complexes indicate that fusing thienyl into the backbone of the electron acceptor modifies the excitation character of the donor/acceptor complexes, increases the charge transfer (CT) excitation energy and the number of local excitation and CT hybridized low-lying excited states, amplifies the CT rate, reduces the exciton dissociation rate, and dramatically suppresses the charge recombination (CR) rate, leading to better performance of BTPTT-4F. However, the poorer performance of BTPT- 4F can mainly be attributed to its larger dipole moment and faster CR rate. This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique. |
关键词 | Cell engineering Charge transfer Dipole moment Dissociation Electrons Heterojunctions Molecular orbitals Nanostructured materials Red Shift Charge recombinations Highest occupied molecular orbital Low-lying excited state Lowest unoccupied molecular orbital Organic bulk-heterojunction solar cells Organic photovoltaics Power conversion efficiencies Quantum chemistry calculations |
DOI | 10.1039/d0nj00570c |
收录类别 | SCI ; SCIE ; EI |
语种 | 英语 |
WOS研究方向 | Chemistry |
WOS类目 | Chemistry, Multidisciplinary |
WOS记录号 | WOS:000524498200006 |
出版者 | Royal Society of Chemistry |
EI入藏号 | 20201608414404 |
EI主题词 | Organic solar cells |
EI分类号 | 461.1 Biomedical Engineering - 714.2 Semiconductor Devices and Integrated Circuits - 761 Nanotechnology - 801.4 Physical Chemistry - 802.2 Chemical Reactions |
来源库 | Compendex |
分类代码 | 461.1 Biomedical Engineering - 714.2 Semiconductor Devices and Integrated Circuits - 761 Nanotechnology - 801.4 Physical Chemistry - 802.2 Chemical Reactions |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/115719 |
专题 | 理学院 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 | Bai, Rui-Rong,Zhang, Cai-Rong,Wu, You-Zhi,et al. Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: A comparative study of BTPT-4F and BTPTT-4F[J]. New Journal of Chemistry,2020,44(14):5224-5234. |
APA | Bai, Rui-Rong.,Zhang, Cai-Rong.,Wu, You-Zhi.,Zhang, Mei-Ling.,Chen, Yu-Hong.,...&Chen, Hong-Shan.(2020).Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: A comparative study of BTPT-4F and BTPTT-4F.New Journal of Chemistry,44(14),5224-5234. |
MLA | Bai, Rui-Rong,et al."Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: A comparative study of BTPT-4F and BTPTT-4F".New Journal of Chemistry 44.14(2020):5224-5234. |
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