Incorporation of a Boron-Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells
文献类型：期刊论文
| 作者 | Yang, Jie1; Ding, Wei-Lu2; Li, Quan-Song1; Li, Ze-Sheng1 |
| 刊名 | MOLECULES
 |
| 出版日期 | 2023 |
| 卷号 | 28期号:2页码:15 |
| 关键词 | organoboron non-fullerene acceptor-based organic solar cells density functional theory charge transport charge transfer |
| DOI | 10.3390/molecules28020811 |
| 英文摘要 | An organoboron small-molecular acceptor (OSMA) M-B <- N containing a boron-nitrogen coordination bond (B <- N) exhibits good light absorption in organic solar cells (OSCs). In this work, based on M-B <- N, OSMA MB-N, with the incorporation of a boron-nitrogen covalent bond (B-N), was designed. We have systematically investigated the charge-transport properties and interfacial charge-transfer characteristics of MB-N, along with M-B <- N, using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT). Theoretical calculations show that MB-N can simultaneously boost the open-circuit voltage (from 0.78 V to 0.85 V) and the short-circuit current due to its high-lying lowest unoccupied molecular orbital and the reduced energy gap. Moreover, its large dipole shortens stacking and greatly enhances electron mobility by up to 5.91 x 10(-3) cm(2)Greek ano teleiaV(-1)Greek ano teleias(-1). Notably, the excellent interfacial properties of PTB7-Th/MB-N, owing to more charge transfer states generated through the direct excitation process and the intermolecular electric field mechanism, are expected to improve OSCs performance. Together with the excellent properties of MB-N, we demonstrate a new OSMA and develop a new organoboron building block with B-N units. The computations also shed light on the structure-property relationships and provide in-depth theoretical guidance for the application of organoboron photovoltaic materials. |
| WOS关键词 | NON-FULLERENE ACCEPTORS ; EXCITON DISSOCIATION ; ELECTRON-ACCEPTORS ; POLYMER ; PERFORMANCE ; SUBSTITUTION ; EFFICIENCY ; SEMICONDUCTORS ; PHOTOVOLTAICS ; AROMATICS |
| WOS研究方向 | Biochemistry & Molecular Biology ; Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000916214000001 |
| 出版者 | MDPI |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/56654]  |
| 通讯作者 | Li, Quan-Song; Li, Ze-Sheng |
| 作者单位 | 1.Beijing Inst Technol, Sch Chem & Chem Engn, Key Lab Cluster Sci, Beijing Key Lab Photoelect Electrophoton Convers M, Beijing 100081, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,State Key Lab Multip, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Jie,Ding, Wei-Lu,Li, Quan-Song,et al. Incorporation of a Boron-Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells[J]. MOLECULES,2023,28(2):15. |
| APA | Yang, Jie,Ding, Wei-Lu,Li, Quan-Song,&Li, Ze-Sheng.(2023).Incorporation of a Boron-Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells.MOLECULES,28(2),15. |
| MLA | Yang, Jie,et al."Incorporation of a Boron-Nitrogen Covalent Bond Improves the Charge-Transport and Charge-Transfer Characteristics of Organoboron Small-Molecule Acceptors for Organic Solar Cells".MOLECULES 28.2(2023):15. |
入库方式： OAI收割
来源：过程工程研究所
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