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Modeling the Electronic Properties of π-Conjugated Self Assembled Monolayers

机译：模拟π共轭自组装单分子层的电子性质

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摘要

The modification of electrode surfaces by depositing self-assembled mono-layers (SAMs) provides the possibility for controlled adjustment of various key parameters in organic and molecular electronic devices. Most important among them are the work function of the electrode and the relative alignment of its Fermi level with the conducting states in the SAM itself and with those in a subsequently deposited organic semiconductor. For the efficient application of such interface modifications it is crucial to reach a proper understanding of the relation between the chemical structure of a molecule, its molecular electronic characteristics, and the properties of the SAM formed by such molecules. Over the past years, quantum-mechanical calculations have proven to be a valuable tool for reaching a fundamental understanding of the relevant structure-property relations. Here, we provide a review over the field and report on recent progress in the modeling of the interfacial electronic properties of π-conjugated SAMs. In addition to the insight that can be gained from simple electrostatic considerations, we focus on the quantum-mechanical description of the roles played by substituents, molecular backbones, chemical anchoring groups, and the packing density of molecules on the surface. Furthermore, we explicitly address the energy-level alignment at the interface between a prototypical organic semiconductor and a SAM-covered metal electrode and describe an approach suitable for extending the metallic character of the substrate onto the monolayer.
机译：通过沉积自组装单层（SAM）修饰电极表面，为有机和分子电子设备中各种关键参数的受控调节提供了可能性。其中最重要的是电极的功函数及其费米能级与SAM本身以及随后沉积的有机半导体中的导电状态的相对对准。为了有效地应用这种界面修饰，至关重要的是要正确理解分子的化学结构，其分子电子特性和由此类分子形成的SAM的特性之间的关系。在过去的几年中，量子力学计算已被证明是对相关的结构-特性关系有基本了解的宝贵工具。在这里，我们提供了有关该领域的综述，并报告了π共轭SAM的界面电子特性建模的最新进展。除了可以从简单的静电考虑中获得的见识之外，我们还将重点放在取代基，分子主链，化学锚定基团以及表面上分子的堆积密度所起作用的量子力学描述上。此外，我们明确地解决了原型有机半导体与SAM覆盖的金属电极之间界面处的能级对准问题，并描述了一种适合将衬底的金属特性扩展到单层上的方法。

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  • 来源
    《Advanced Materials》 |2010年第23期|P.2494-2513|共20页
  • 作者

    Georg Heimel; Ferdinand Rissner; Egbert Zojer;

  • 作者单位

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

    Institute of Solid State Physics Graz University of Technology Petersgasse 16, 8010 Graz (Austria);

    Institute of Solid State Physics Graz University of Technology Petersgasse 16, 8010 Graz (Austria);

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