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首页> 外文期刊>Chemistry of Materials: A Publication of the American Chemistry Society >Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices
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Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices

机译：有机-有机界面处的电子过程：从光电器件的建模及其含义中获得的见解

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We report on the recent progress achieved in modeling the electronic processes that take place at interfaces between jr-conjugated materials in organic opto-electronic devices. First, we provide a critical overview of the current computational techniques used to assess the morphology of organic: organic heterojunctions; we highlight the compromises that are necessary to handle large systems and multiple time scales while preserving the atomistic details required for subsequent computations of the electronic and optical properties. We then review some recent theoretical advances in describing the ground-state electronic structure at heterojunctions between donor and acceptor materials and highlight the role played by charge-transfer and long-range polarization effects. Finally, we discuss the modeling of the excited-state electronic structure at organic:organic interfaces, which is a key aspect in the understanding of the dynamics of photoinduced electron-transfer processes.
机译：我们报告了在建模有机光电器件中的jr共轭材料之间的界面上发生的电子过程方面取得的最新进展。首先，我们对当前用于评估有机形态的有机计算技术进行了重要的概述：我们着重强调了在处理大型系统和多个时间尺度时必须进行的折衷，同时保留了后续电子和光学特性计算所需的原子细节。然后，我们回顾了描述供体和受体材料之间异质结处的基态电子结构的最新理论进展，并重点介绍了电荷转移和远距离极化效应所起的作用。最后，我们讨论了有机：有机界面上激发态电子结构的建模，这是理解光诱导电子转移过程动力学的关键方面。

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