用密度泛函理论(DFT)研究D-A聚合物单体光电和光伏性能。

IF 1.8 4区 化学 Q3 POLYMER SCIENCE Designed Monomers and Polymers Pub Date : 2021-07-27 eCollection Date: 2021-01-01 DOI:10.1080/15685551.2021.1956209
Numbury Surendra Babu, Said A H Vuai
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引用次数: 2

摘要

本文以4-甲氧基-9-甲基-9 h -咔唑(MMCB)为电子给体和各种电子受体,开发了新的给受体(D-A)单体。采用DFT和TD-DFT方法计算了B3LYP在气体和氯仿溶剂中6-311 G基下的电子和光电子性质。为了剖析分子与光电结构之间的关系,讨论了特定受体对分子几何形状和这些D-A单体光电性能的影响。对HOMO-LUMO原子轨道密度也进行了计算。所考虑的单体在气相和溶剂相的带隙E均增大3,6- mmcb - ocp≈3,6- mmcb - bco < 3,6- mmcb - sdp < 3,6- mmcb - scp < 3,6- mmcb - tcp < 3,6- mmcb - tdp < 3,6- mmcb - bcs < 3,6- mmcb - bct。随后,对E HOMO、E LUMO、E opt和E B能量的光电性质进行了关键性的更新。与其他单体相比,3,6- mmcb - ocp和3,6- cb - bco的eg值低得多,已在BHJ等有机太阳能电池中显示出光电应用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Theoretical studies of optoelectronic and photovoltaic properties of D-A polymer monomers by Density Functional Theory (DFT).

In this research article, the new donor-acceptor (D-A) monomers developed using 4-methoxy-9-methyl-9 H-carbazole (MMCB) as electron donors and various electron acceptors. DFT and TD-DFT methods at the level of B3LYP with a 6-311 G basis set in a gas and chloroform solvent were used to calculate electronic and optoelectronic properties. To dissect the relationship between the molecular and optoelectronic structures, the impacts of specific acceptors on the geometry of molecules and optoelectronic properties of these D-A monomers were discussed. The calculations are also carried out on HOMO-LUMO, atomic orbital densities. The calculated band gap E g of the monomers considered increases 3,6-MMCB-OCP ≈ 3,6-MMCB-BCO < 3,6-MMCB-SDP < 3,6-MMCB-SCP < 3,6-MMCB-TCP < 3,6-MMCB-TDP < 3,6-MMCB-BCS < 3,6-MMCB-BCT in both in the gas and solvent phases. Subsequently, the optoelectrical properties of E HOMO , E LUMO , E opt , and E B energies were critically updated. Compared to different monomers, the far lower E g of the 3,6-MMCB-OCP and 3,6-CB-BCO has shown optoelectronic applications in organic solar cells like BHJ.

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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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