Theoretical design of low bandgap donor-acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study.

IF 1.8 4区 化学 Q3 POLYMER SCIENCE Designed Monomers and Polymers Pub Date : 2021-05-05 DOI:10.1080/15685551.2021.1921923
Said A H Vuai, Numbury Surendra Babu
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引用次数: 2

Abstract

Endeavors have been made to construct new donor-acceptor (D-A) monomers utilizing 9 H-carbazole (CB) as electron donors and different electron acceptors. All estimations were finished using DFT and TD-DFT, and B3LYP level with a 6-311 G basis set in the gas and chloroform solvent. The impacts of the distinctive acceptors on the geometry of molecules and optoelectronic properties of these D-A monomers were discussed to dissect the connection connecting the molecular structures and the optoelectronic properties. Likewise, the HOMO - LUMO energies, atomic orbital densities are calculated theoretically. Notwithstanding the charge transfer measure between the carbazole electron donor unit and the electron acceptor one is upheld by breaking down the optical spectra of the acquired monomers and the restriction of involved HOMO and LUMO. The outcomes show that the D-A monomers, CB-ODP, CB-TDP, and CB-SDP, are acceptable for optoelectronic applications in organic solar cells like BHJ.

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聚合物太阳能电池低带隙给受体(D-A)单体的理论设计:DFT和TD-DFT研究。
利用9个h -咔唑(CB)作为电子给体和不同的电子受体,构建了新的给体-受体(D-A)单体。所有的估计都是用DFT和TD-DFT完成的,B3LYP水平在6-311 G的基础上设置在气体和氯仿溶剂中。讨论了不同受体对这些D-A单体分子几何结构和光电子性能的影响,剖析了分子结构和光电子性能之间的联系。同样,HOMO - LUMO的能量和原子轨道密度也从理论上计算出来。通过分解所得单体的光谱和所涉及的HOMO和LUMO的限制,支持了咔唑电子给体单元和电子受体单元之间的电荷转移。结果表明,D-A单体CB-ODP、CB-TDP和CB-SDP可用于BHJ等有机太阳能电池的光电应用。
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来源期刊
Designed Monomers and Polymers
Designed Monomers and Polymers 化学-高分子科学
CiteScore
3.30
自引率
0.00%
发文量
28
审稿时长
2.1 months
期刊介绍: Designed Monomers and Polymers ( DMP) publishes prompt peer-reviewed papers and short topical reviews on all areas of macromolecular design and applications. Emphasis is placed on the preparations of new monomers, including characterization and applications. Experiments should be presented in sufficient detail (including specific observations, precautionary notes, use of new materials, techniques, and their possible problems) that they could be reproduced by any researcher wishing to repeat the work. The journal also includes macromolecular design of polymeric materials (such as polymeric biomaterials, biomedical polymers, etc.) with medical applications. DMP provides an interface between organic and polymer chemistries and aims to bridge the gap between monomer synthesis and the design of new polymers. Submssions are invited in the areas including, but not limited to: -macromolecular science, initiators, macroinitiators for macromolecular design -kinetics, mechanism and modelling aspects of polymerization -new methods of synthesis of known monomers -new monomers (must show evidence for polymerization, e.g. polycondensation, sequential combination, oxidative coupling, radiation, plasma polymerization) -functional prepolymers of various architectures such as hyperbranched polymers, telechelic polymers, macromonomers, or dendrimers -new polymeric materials with biomedical applications
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