Design and Characterization of Electroactive Semiconducting Organic Nanostructure

电活性半导体有机纳米结构的设计与表征

• 批准号: 239539-2008
• 负责人: Rochefort, Alain
• 金额: $ 2.33万
• 依托单位: École Polytechnique de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=497886
• 关键词: Design; Characterization; Electroactive; Semiconducting; Organic

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.

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，在技术上非常有前途。已经在许多方向上观察到了这一进展，允许建立具有出色结构控制的超分子系统或以分子精度生长薄膜的方法，无疑揭示表面和界面基本特征的光谱技术，以及不断生产具有改进性能的设备。尽管观察到了重大进展，但该领域仍然是最开放和最具挑战性的领域之一，在这里，计算建模的支持可能会非常有益。一个很好的例子是利用分子间氢键(HB)合成有序的盘状晶体。除了对HB的准确描述外，量子力学工具还可以用来揭示材料的许多其他基本性质，如分子结构、稳定性、电子结构和电子传输。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。