Rational design of organic charge transfer compounds based on polyaromatic hydrocarbons and FnTCNQ

基于多环芳烃和FnTCNQ的有机电荷转移化合物的合理设计

• 批准号: 317636429
• 负责人: Dr. Torsten Hahn
• 金额: --
• 依托单位: Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden (IFW) e.V.
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2016
• 资助国家: 德国
• 起止时间: 2015-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/317636429?language=en
• 关键词: Rational; design; organic; charge; transfer

Organic charge transfer compounds offer a large variety of physical phenomena and potential applications. One obstacle to establish new materials is the limited prediction ability of current calculations. Unsystematic errors resulting from the self-interaction problem in the theoretical description of charge transfer complexes are one of the major deficiencies of current Density Functional Theory approaches. The aim of this joint project is to develop predictive first principle calculations and to synthesize and thoroughly characterize selected novel charge transfer compounds. Based on the recently proposed Fermi-orbital method for the correction of the self-interaction error we will further develop this approach and apply it to selected organic charge transfer materials. The direct link between theoretical results and measurable quantities is a main concern of this project.Experimentally we will prepare thin films and interfaces of these charge transfer materials and investigate them with IR spectroscopy, photoemission spectroscopy and electron energy-loss spectroscopy. In addition, single crystals will be grown of the charge transfer couples with largest charge transfer and / or highest electronic coupling. Our investigations will provide a detailed knowledge of the electronic structure of the new materials and deliver reliable theoretical tools for further exploration of charge transfer complexes.

有机电荷转移化合物提供了大量的物理现象和潜在的应用。建立新材料的一个障碍是当前计算的有限预测能力。在电荷转移复合物的理论描述中，由自相互作用问题引起的非系统误差是当前密度泛函理论方法的主要缺陷之一。该联合项目的目的是开发预测性第一原理计算，并合成和彻底表征选定的新型电荷转移化合物。基于最近提出的费米轨道方法的自相互作用的错误的校正，我们将进一步发展这种方法，并将其应用到选定的有机电荷转移材料。理论结果和可测量的量之间的直接联系是本项目的主要关注点。实验上，我们将制备这些电荷转移材料的薄膜和界面，并用红外光谱、光电子能谱和电子能量损失谱对其进行研究。此外，单晶将生长具有最大电荷转移和/或最高电子耦合的电荷转移对。我们的研究将提供新材料电子结构的详细知识，并为进一步探索电荷转移复合物提供可靠的理论工具。

项目成果

Charge-Transfer Complexes of Linear Acenes with a New Acceptor Perfluoroanthraquinone. The Interplay of Charge-Transfer and F···F Interactions

• DOI: 10.1021/acs.cgd.9b00486
• 发表时间: 2019-07
• 期刊: Crystal Growth & Design
• 影响因子: 3.8
• 作者: O. Kataeva;K. Ivshin;K. Metlushka;S. Latypov;K. Nikitina;D. Zakharychev;A. Laskin;V. Alfonsov;O. Sinyashin;Eter Mgeladze;Anne Jäger;Y. Krupskaya;B. Büchner;M. Knupfer

Photoemission Study of Charge Transfer between ET (BEDT-TTF) and Acceptors F6TCNNQ and F2TCNQ

• DOI: 10.1021/acs.jpcc.1c05573
• 发表时间: 2021-08-19
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY C
• 影响因子: 3.7
• 作者: Kuhrt，Robert;Hantusch，Martin;Knupfer，Martin
• 通讯作者: Knupfer，Martin

Charge Transfer at the Interface Between MnPc and F6TCNNQ

• DOI: 10.1002/pssb.201800245
• 发表时间: 2018-09
• 期刊: physica status solidi (b)
• 作者: Daniel Waas;F. Rückerl;M. Knupfer

An unusual donor-acceptor system MnIIPc-TCNQ/F4-TCNQ and the properties of the mixed single crystals of metal phthalocyanines with organic acceptor molecules.

• DOI: 10.1039/c9dt03642c
• 发表时间: 2019-11
• 期刊: Dalton transactions
• 影响因子: 4
• 作者: O. Kataeva;K. Metlushka;K. Ivshin;K. Nikitina;V. Alfonsov;A. Vandyukov;M. Khrizanforov;Y. Budnikova;O. Sinyashin;Y. Krupskaya;V. Kataev;B. Büchner;M. Knupfer

New Charge Transfer Cocrystals of F2TCNQ with Polycyclic Aromatic Hydrocarbons: Acceptor–Acceptor Interactions and Their Contribution to Supramolecular Arrangement and Charge Transfer

F2TCNQ 与多环芳烃的新型电荷转移共晶：受体-受体相互作用及其对超分子排列和电荷转移的贡献

• DOI: 10.1021/acs.cgd.1c01255
• 发表时间: 2022
• 期刊: Crystal Growth & Design
• 影响因子: 3.8
• 作者: O. Kataeva;K. Ivshin;K. Metlushka;K. Nikitina;V. Khrizanforova;Y. Budnikova;R. R. Fayzullin;S. Latypov;S. Schiemenz;M. Bretschneider;A. Popov;S. Avdoshenko;Y. Krupskaya;B. Büchner;M. Knupfer
• 通讯作者: M. Knupfer