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首页> 外文期刊>RSC Advances >A DFT/TDDFT mission to probe push-pull vinyl coupled thiophene oligomers for optoelectronic applications
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A DFT/TDDFT mission to probe push-pull vinyl coupled thiophene oligomers for optoelectronic applications

机译：用于探针推拉乙烯基偶联的噻吩低聚物的DFT / TDDFT任务用于光电应用

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摘要

Vinyl coupled thiophene oligomers (VCTOs) are one of the active components in organic solar cells. In the present study, VCTOs with various acceptor groups (-CN, -NO2 and -COOH) have been considered and their optoelectronic properties have been evaluated using DFT/TDDFT calculations. In total, 17 VCTOs, including 3 already reported, have been considered. The computed results reveal that the reference VCTOs (VCTO1, 2 and 3) can be used as possible electron transport materials, and the newly designed VCTOs are found to be promising hole transport materials. Among these, VCTO4b is found to show a lower band gap, whereas VCTO3c has a higher band gap. Furthermore, the study explores the roles of donor and acceptor groups in the band gap, ionization potential, electron affinity, exciton binding energy and light harvesting efficiency of these VCTOs. The spectral analysis shows that the modelled VCTOs have strong n --> pi* transitions, while the reference VCTOs were found to show predominant pi --> pi* transitions. In summary, 9 out of 14 of the designed VCTOs were found to show better optoelectronic properties than their reference molecules.
机译：乙烯基偶联的噻吩低聚物（VCTO）是有机太阳能电池中的活性成分之一。在本研究中，已经考虑了具有各种受体基团（-CN，-NO2和-COOH）的VCTO，并且使用DFT / TDDFT计算已经评估了它们的光电性能。总共有17辆VCTO，其中包括3个已经报告。计算结果表明，参考VCTOS（VCTO1,2和3）可以用作可能的电子传输材料，并且发现新设计的VCTO是有前途的孔输送材料。其中，发现VCTO4B显示较低的带隙，而VCTO3C具有更高的带隙。此外，该研究探讨了供体和受体基团在这些VCTOS的带隙，电离电位，电子亲和力，激子结合能量和光收获效率中的作用。光谱分析表明，建模的VCTO具有强N - > PI *过渡，而发现参考VCTOS显示出优势PI - > PI *过渡。总之，发现了14个设计的VCTO中的9个比其参考分子显示出更好的光电性质。

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  • 来源
    《RSC Advances》 |2015年第62期|共12页
  • 作者

    Gajalakshmi Duraikannu; Solomon Rajadurai Vijay; Tamilmani Venkatachalam; Boobalan Mariasusai; Venuvanalingam Ponnambalam;

  • 作者单位

    Anna Univ Univ Coll Engn Villupuram Dept Chem Constituent Coll Madras Tamil Nadu India;

    Bharathidasan Univ Sch Chem Theoret &

    Computat Chem Lab Tiruchchirappalli 620024 Tamil Nadu India;

    Anna Univ Univ Coll Engn Ariyalur Dept Chem Constituent Coll Madras Tamil Nadu India;

    St Josephs Coll Dept Chem Tiruchchirappalli TN India;

    Bharathidasan Univ Sch Chem Theoret &

    Computat Chem Lab Tiruchchirappalli 620024 Tamil Nadu India;

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  • 正文语种 eng
  • 中图分类 化学;
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