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Conical Intersections at the Nanoscale: Molecular Ideas for Materials
Annual Review of Physical Chemistry ( IF 11.7 ) Pub Date : 2019-06-07 00:00:00 , DOI: 10.1146/annurev-physchem-042018-052425
Benjamin G. Levine 1 , Michael P. Esch 1 , B. Scott Fales 2, 3 , Dylan T. Hardwick 1 , Wei-Tao Peng 1 , Yinan Shu 4
Affiliation  

The ability to predict and describe nonradiative processes in molecules via the identification and characterization of conical intersections is one of the greatest recent successes of theoretical chemistry. Only recently, however, has this concept been extended to materials science, where nonradiative recombination limits the efficiencies of materials for various optoelectronic applications. In this review, we present recent advances in the theoretical study of conical intersections in semiconductor nanomaterials. After briefly introducing conical intersections, we argue that specific defects in materials can induce conical intersections between the ground and first excited electronic states, thus introducing pathways for nonradiative recombination. We present recent developments in theoretical methods, computational tools, and chemical intuition for the prediction of such defect-induced conical intersections. Through examples in various nanomaterials, we illustrate the significance of conical intersections for nanoscience. We also discuss challenges facing research in this area and opportunities for progress.

中文翻译:


纳米尺度的圆锥形交叉点:材料的分子思想

通过对圆锥形交叉点的识别和表征来预测和描述分子中非辐射过程的能力是理论化学领域最近最成功的成就之一。然而,直到最近,该概念才扩展到材料科学领域,其中非辐射复合限制了用于各种光电应用的材料的效率。在这篇综述中,我们介绍了半导体纳米材料中圆锥形交叉点的理论研究的最新进展。在简要介绍了圆锥形相交之后,我们认为材料中的特定缺陷会引起基态和第一激发电子态之间的圆锥形相交,从而为非辐射复合引入了途径。我们介绍了理论方法,计算工具,和化学直觉可以预测这种由缺陷引起的圆锥形交叉点。通过各种纳米材料中的例子,我们说明了圆锥形相交对于纳米科学的重要性。我们还将讨论该领域研究面临的挑战以及取得进展的机会。

更新日期:2019-06-07
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