Design and Characterization of Electroactive Semiconducting Organic Nanostructure

近年来，有机电子学和分子电子学在科学和技术上的发展十分丰富。人们在许多方向上都观察到了这一进展，比如建立具有良好结构控制的超分子系统或以分子精度生长薄膜的方法，毫无疑问揭示表面和界面基本特征的光谱技术，以及性能不断提高的设备的持续生产。尽管取得了重大进展，但该领域仍然是最开放和最具挑战性的领域之一，计算建模的支持可以极大地有益。一个很好的例子是利用分子间氢键（HB）合成有序的盘状晶体。除了对HB的精确描述，量子力学工具还可以用来揭示许多其他基本性质，如分子结构、稳定性、电子结构和材料的电子传递。这种理论方法的影响为电活性材料的设计提供了基本要素。

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.