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

机译：密度函数理论（DFT）对D-A聚合物单体的光电和光伏性能的理论研究

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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 Eg 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 EHOMO, ELUMO, Eopt, and EB energies were critically updated. Compared to different monomers, the far lower Eg of the 3,6-MMCB-OCP and 3,6-CB-BCO has shown optoelectronic applications in organic solar cells like BHJ.

机译：在本研究制品中，使用4-甲氧基-9-甲基-9H-咔唑（MMCB）作为电子供体和各种电子受体开发的新供体受体（D-A）单体。在气体和氯仿溶剂中设定为6-311g基础的B3LYP水平的DFT和TD-DFT方法用于计算电子和光电性能。为了描述分子和光电结构之间的关系，讨论了特定受体对这些D-A单体的分子几何形状的影响。计算也在HOMO-LUMO，原子轨道密度上进行。例如，计算的带隙被认为是3,6- MMCB-OCP≈3,6-MMCB-BCO <3,6-MMCB-SCP <3,6-MMCB-SCP <3,6-MMCB-TCP < 3,6- MMCB-TDP <3,6- MMCB-BCS在气体和溶剂相中的3,6- MMCB-BCT。随后，eHomo，Elumo，Eopt和EB能量的光电性质严重更新。与不同的单体相比，3,6-MMCB-OCP和3,6-CB-BCO的远低于例如3,6-CB-BCO，在类似于BHJ的有机太阳能电池中显示了光电应用。

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期刊名称 Designed Monomers and Polymers
作者
Numbury Surendra Babu; Said A.H. Vuai;
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作者单位

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年(卷),期 2021(24),1
年度 2021
页码 224–237
总页数 14
原文格式 PDF
正文语种
中图分类分子生物学;
关键词

机译：咔唑;DFT和TD-DFT方法;供体 - 受体（D-A）;光电性质;

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

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