Design and Characterization of Electroactive Semiconducting Organic Nanostructure

有机电子学和分子电子学领域的最新发展在科学上是丰富的，在技术上是非常有前途的。已经在许多方向上观察到了进展，允许以优异的结构控制构建超分子系统或以分子精度生长薄膜的方法，精确揭示表面和界面的基本特性的光谱技术，以及具有改进性能的设备的连续生产。虽然观察到的显着进展，该领域仍然是最开放和最具挑战性的领域之一，其中来自计算建模的支持可以非常有益。一个很好的例子是利用分子间氢键（HB）合成有序的无序晶体。除了准确描述HB之外，量子力学工具还可以用来揭示许多其他基本性质，例如材料的分子结构、稳定性、电子结构和电子输运。这种理论方法的影响为电活性材料的设计提供了必要的元素。

The recent development in the field of organic electronics and molecular electronics is scientifically rich and technologically very promising. The progress has been observed in many directions, approaches that allow to build supramolecular systems with an excellent architectural control or to grow thin films with a molecular precision, spectroscopic techniques that undoubtly reveal fundamental characteristics of surfaces and interfaces, and the continuous production of devices with improving performance. Although the significant progress observed, the field remains one of the most open and challenging area where a support from computational modeling can be greatly beneficial. A good example is the synthesis of well-ordered discotic crystals that exploits intermolecular hydrogen bonding (HB). Beyond an accurate description of HB, quantum mechanical tools can also be used to reveal many other fundamental properties such as the molecular structure, the stability, the electronic structure and the electron transport of the materials. The impact of such theoretical approach provides the essential elements for the design of electroactive materials.