Intrinsic Surface Dipoles Control the Energy Levels of Conjugated Polymers

Georg Heimel; Ingo Salzmann; Steffen Duhm; Juergen P. Rabe; Norbert Koch

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Intrinsic Surface Dipoles Control the Energy Levels of Conjugated Polymers

机译：本征表面偶极子控制共轭聚合物的能级

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Conjugated polymers are an important class of materials for organic electronics applications. There, the relative alignment of the electronic energy levels at ubiquitous organic/(in)organic interfaces is known to crucially impact device performance. On the prototypical example of poly(3-hexylthiophene) and a fluorinated derivative, the energies of the ionization and affinity levels of π-conjugated polymers are revealed to critically depend on the orientation of the polymer backbones with respect to such interfaces. Based on extensive first-principles calculations, an intuitive electrostatic model is developed that quantitatively traces these observations back to intrinsic intramolecular surface dipoles arising from the π-electron system and intramolecular polar bonds. The results shed new light on the working principles of organic electronic devices and suggest novel strategies for materials design.

机译：共轭聚合物是有机电子应用中重要的一类材料。在那里，电子能级在普遍存在的有机/（有机）界面处的相对排列已知会严重影响器件性能。在聚（3-己基噻吩）和氟化衍生物的典型例子中，揭示了π-共轭聚合物的电离能和亲和力水平严格取决于聚合物主链相对于此类界面的取向。基于大量的第一性原理计算，开发了直观的静电模型，该模型将这些观察结果定量地追溯到由π电子系统和分子内极性键产生的固有分子内表面偶极子。结果为有机电子设备的工作原理提供了新的思路，并提出了材料设计的新策略。

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《Advanced Functional Materials》 |2009年第24期|3874-3879|共6页
作者
Georg Heimel; Ingo Salzmann; Steffen Duhm; Juergen P. Rabe; Norbert Koch;
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Institut fuer Physik Humboldt-Universitaet zu Berlin Newtonstr. 15 Berlin, 12489 (Germany);

Institut fuer Physik Humboldt-Universitaet zu Berlin Newtonstr. 15 Berlin, 12489 (Germany);

Graduate School of Advanced Integration Science Chiba University 1-33 Yayoi-cho, Inage-ku Chiba 263-8522 (Japan);

Institut fuer Physik Humboldt-Universitaet zu Berlin Newtonstr. 15 Berlin, 12489 (Germany);

Institut fuer Physik Humboldt-Universitaet zu Berlin Newtonstr. 15 Berlin, 12489 (Germany);

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专利

1. Energy transfer by resonant dipole-dipole interaction from a conjugated polymer to a quantum-dot [J] . Hong SK Physica, E. Low-dimensional systems & nanostructures . 2005,第1期

机译：通过共振偶极-偶极相互作用从共轭聚合物到量子点的能量转移
2. Control in energy levels of conjugated polymers for photovoltaic application [J] . Liang YY, Xiao SQ, Feng DQ, The journal of physical chemistry, C. Nanomaterials and interfaces . 2008,第21期

机译：光伏应用中共轭聚合物能级的控制
3. Highly polarized emission of the liquid crystalline conjugated polymer by controlling the surface anchoring energy [J] . Soo In Jo, Youngsik Kim, Ji-Ho Baek, Japanese journal of applied physics . 2014,第3S1期

机译：通过控制表面锚定能实现液晶共轭聚合物的高偏振发射
4. Electrochemical Control of the Surface Energy of Conjugated Polymers for Guiding Samples in Microfluidic Systems [C] . Nathaniel D. Robinson IUTAM Symposium on Advances in Micro- and Nanofluidics . 2009

机译：用于引导微流体系统中的共轭聚合物表面能的电化学控制
5. Intrinsic adhesion between polymer films: Measurement of surface and interfacial energies. [D] . Mangipudi, Venkata Subrahmanyam. 1995

机译：聚合物膜之间的固有粘合力：表面能和界面能的测量。
6. Synthesis of Aggregation-Induced Emission-Active Conjugated Polymers Composed of Group 13 Diiminate Complexes with Tunable Energy Levels via Alteration of Central Element [O] . Shunichiro Ito, Amane Hirose, Madoka Yamaguchi, 2017

机译：通过中心元素的改变合成由可调节能级的13族二胺配合物组成的聚集诱导的发射活性共轭聚合物。
7. Bandgap and Molecular Energy Level Control of Conjugated Polymer Photovoltaic Materials Based on Benzo[1,2-b:4,5-b′]dithiophene [O] . Jianhui Hou, Mi-hyae Park, Shaoqing Zhang, 2008

机译：基于苯并[1,2-b：4,5-b']二噻吩的共轭聚合物光伏材料的带隙和分子能级控制
8. Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1). [R] . Huang, X., Schwenke, D. W., Lee, T. J. 2014

机译：高精度势能面，偶极矩表面，振动能量水平和（32）s（16）O2的红外线列表，最高可达8000 cm（exp -1）。

Intrinsic Surface Dipoles Control the Energy Levels of Conjugated Polymers

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