Electronic Processes at Organic鈭扥rganic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices

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• 作者：David Beljonne ; J茅r么me Cornil ; Luca Muccioli ; Claudio Zannoni ; Jean-Luc Br茅das ; Fr茅d茅ric Castet
• 刊名：Chemistry of Materials
• 出版年：2011
• 出版时间：February 8, 2011
• 年：2011
• 卷：23
• 期：3
• 页码：591-609
• 全文大小：1513K
• 年卷期：v.23,no.3(February 8, 2011)
• ISSN：1520-5002

文摘

We report on the recent progress achieved in modeling the electronic processes that take place at interfaces between 蟺-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.