F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals

Gerold M. Rangger; Oliver T. Hofmann; Lorenz Romaner; Georg Heimel; Benjamin Broeker; Ralf-Peter Blum; Robert L. Johnson; Norbert Koch; Egbert Zojer

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F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals

机译：铜，银和金上的F4TCNQ作为铸币金属上的强有机受体的典型示例

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Metal work-function modification with the help of organic acceptors is an efficient tool to significantly enhance the performance of modern state-of-the-art organic molecular electronic devices. Here, the prototypical organic acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane, F4TCNQ, is characterized on Ag(111), Au(111), and Cu(111) metal surfaces by means of density-functional theory calculations. Particular attention is paid to charge-transfer processes at the metal-organic interface; a subtle balance between charge forward and backward donations in combination with a strong adsorption-induced geometry change are found to be responsible for the observed increase in the system work function. A larger effect is obtained for the metals with larger initial work function. Interestingly, this results in similar charge-injection barriers from the substrate metal into an organic semiconductor deposited on top of the F4TCNQ layer. The impact of the F4TCNQ packing density of the electronic properties of the interface is also addressed. Comparing the calculated energy-level alignments and work-function modifications to experimental data from ultraviolet photo-electron spectroscopy yields good agreement between experiments and simulations.

机译：借助有机受体进行金属功函数修饰是一种有效提高现代先进有机分子电子器件性能的有效工具。在这里，原型有机受体2,3,5,6-四氟-7,7,8,8-四氰基喹二甲烷，F4TCNQ，通过以下方法在Ag（111），Au（111）和Cu（111）金属表面上表征密度泛函理论计算特别注意金属-有机界面上的电荷转移过程。发现向前和向后收费之间的微妙平衡以及强烈的吸附诱导的几何形状变化是造成系统功函数增加的原因。对于具有较大初始功函数的金属，可获得更大的效果。有趣的是，这会导致从衬底金属到沉积在F4TCNQ层顶部的有机半导体中的类似电荷注入势垒。还解决了F4TCNQ填充密度对界面电子特性的影响。将计算出的能级比对和功函数修正与来自紫外光电子能谱的实验数据进行比较，可以使实验和模拟之间取得良好的一致性。

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来源
《Physical review》 |2009年第16期|432-443|共12页
作者
Gerold M. Rangger; Oliver T. Hofmann; Lorenz Romaner; Georg Heimel; Benjamin Broeker; Ralf-Peter Blum; Robert L. Johnson; Norbert Koch; Egbert Zojer;
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作者单位

Institut fuer Festkoerperphysik, Technische Universitaet Graz, A-8010 Graz, Austria;

Institut fuer Festkoerperphysik, Technische Universitaet Graz, A-8010 Graz, Austria;

Institut fuer Festkoerperphysik, Technische Universitaet Graz, A-8010 Graz, Austria Department of Material Physics, University of Leoben, A-8700 Leoben, Austria;

Institut fuer Physik, Humboldt-Universitaet zu Berlin, D-12389 Berlin, Germany;

Institut fuer Physik, Humboldt-Universitaet zu Berlin, D-12389 Berlin, Germany;

Institut fuer Physik, Humboldt-Universitaet zu Berlin, D-12389 Berlin, Germany;

Institut fuer Expermentalphysik, Universitaet Hamburg, D-22761 Hamburg, Germany;

Institut fuer Physik, Humboldt-Universitaet zu Berlin, D-12389 Berlin, Germany;

Institut fuer Festkoerperphysik, Technische Universitaet Graz, A-8010 Graz, Austria;

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surface double layers; schottky barriers; and work functions; density functional theory; local density approximation; gradient and other corrections; theory of electronic structure; electronic transitions; and chemical binding; chemisorption/physisorption: adsorbates on surfaces;

机译：表面双层;肖特基势垒和工作职能;密度泛函理论;局部密度近似;梯度和其他校正;电子结构理论电子转换;和化学结合;化学吸附/物理吸附：表面吸附物;

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F4TCNQ on Cu, Ag, and Au as prototypical example for a strong organic acceptor on coinage metals

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