Effect of Molecular Packing on Corannulene-Based Materials Electroluminescence,Journal of the American Chemical Society

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Effect of Molecular Packing on Corannulene-Based Materials Electroluminescence
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2011-09-07 , DOI: 10.1021/ja2040688
Laura Zoppi ₁ , Layla Martin-Samos ₂ , Kim K. Baldridge ₁

Affiliation

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.

中文翻译：

分子堆积对冠烯基材料电致发光的影响

本研究首次报告了使用最先进的第一性原理多体 GW-BSE 理论对蒌烯基材料的光吸收光谱进行详细的理论分析。该研究专门解决了光学激发的性质，以预测设备制造的适用性。功能化角环烯中明确定义的结构-相关关系用于对孤立状态和块状晶体中预测的光电特性进行重点研究。研究结果表明激子性质强烈依赖于特定的取代基以及晶体排列。芳乙炔基取代的芴烯衍生物被证明是最适合设备用途的。

更新日期：2011-09-07

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