University of Zürich, Switzerland.
J Am Chem Soc. 2011 Sep 7;133(35):14002-9. doi: 10.1021/ja2040688. Epub 2011 Aug 16.
The present investigation reports for the first time a detailed theoretical analysis of the optical absorption spectra of corannulene-based materials using state-of-the-art first-principles many-body GW-BSE theory. The study specifically addresses the nature of optical excitations for predictions regarding suitability for device fabrication. The well-defined structure-correlation relationship in functionalized corannulenes is used in a focused investigation of the predicted optoelectronic properties in both the isolated state and bulk crystals. The findings suggest that the excitonic properties are strongly dependent on the specific substituent group as well as the crystalline arrangement. Arylethynyl-substituted corannulene derivatives are shown to be the most suitable for device purposes.
本研究首次使用最先进的第一性原理多体 GW-BSE 理论对基于 corannulene 的材料的光学吸收光谱进行了详细的理论分析。该研究特别针对光学激发的性质进行了研究，以预测其在器件制造方面的适用性。在对孤立状态和体晶体的预测光电性质进行的重点研究中，利用功能化 corannulenes 中明确的结构-相关关系。研究结果表明，激子性质强烈依赖于特定的取代基基团以及晶体排列。芳基乙炔基取代的 corannulene 衍生物被证明最适合用于器件目的。
