Hexagonal 2D covalent organic frameworks from nonpolar and symmetric electron-accepting substituents for electron transport layers in near-infrared PeLEDs

文献情報

出版日 2023-11-28

DOI 10.1039/D3TA05200A

インパクトファクター 12.732

著者

Lili Xu, Lei Zheng, Yu Jing, Xiangyu Guo, Xuemin Hu, Bo Xu, Shengli Zhang

原文を見る

要旨

We conducted high-throughput calculations on the structure library of two-dimensional covalent organic frameworks (2D COFs), with the aim of finding new candidate materials as electron transport layers (ETLs) for the high-performance perovskite light-emitting diodes (PeLEDs). Starting with nearly 400 unique 2D COFs with hexagonal (hcb) topology, 23 candidates for β-ketoenamine linked 2D COFs composed of 1,3,5-triformylphloroglucinol (Tp) and linear diamines are identified by band structures. Interestingly, 2 β-ketoenamine linked 2D Tp-DAAQ and 2D Tp-DABDA with electron-accepting substituents, are the most promising candidates due to the optimal band edge and effective mass. Further, the nonpolarity of the Tp-DAAQ molecule makes it a more favorable choice for the ETL, as confirmed by nonadiabatic molecular dynamics that 2D Tp-DAAQ with anthraquinone diamine linker has a longer e–h nonradiative recombination time. This work provides a paradigm for the design of high-performance ETLs.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment