Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach

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• 作者：Zhubin Hu ; Bin Zhou ; Zhenrong Sun and Haitao Sun
• 刊名：Journal of Computational Chemistry
• 出版年：2017
• 出版时间：April 5, 2017
• 年：2017
• 卷：38
• 期：9
• 页码：569-575
• 全文大小：458K
• ISSN：1096-987X

文摘

A methodology combining the polarizable continuum model and optimally-tuned range-separated (RS) hybrid functional was proposed for the quantitative characterization of the excited-state properties in oligoacene (from anthracene to hexacene) crystals. We show that it provides lowest vertical singlet and triplet excitation energies, singlet-triplet gap, and exciton binding energies in very good agreement with the available experimental data. We further find that it significantly outperforms its non-tuned RS counterpart and the widely used B3LYP functional, and even many-body perturbation theory within the GW approximation (based on a PBE starting point). Hence, this approach provides an easily applicable and computationally efficient tool to study the excited-state properties of organic solids of complexity.