Computational Study on Carrier Injection in Ca/Poly (9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
Computational Study on Carrier Injection in Ca/Poly (9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
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利用量子化学和蒙特卡罗方法计算Ca/聚(9,9-二辛基芴)界面载流子注入
DOI：
10.1143/jjap.50.04dk02
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
et al
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文献类型：
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作者：
Itaru Yamashita;et al
控制阴极/发光聚合物界面的电子注入势垒是提高聚合物发光二极管器件性能的关键因素。本研究为了研究电子注入与界面结构之间的关系，利用紧束缚量子化学和蒙特卡罗模拟，对Ca/聚(9, 9'-二辛基芴)(PDOF)界面模型进行了载流子注入模拟。我们发现电子注入势垒的高度很大程度上取决于界面结构； Ca原子与PDOF芳环之间的距离。基于C 2p 和Ca 4p 轨道之间的相互作用讨论了载流子注入特性。
Control of electron injection barriers at the interface of a cathode/light-emitting polymer is a key factor to improve the device properties of polymer light-emitting diodes. In this study, to investigate the relationship between electron injection and the structure of the interface, we carried out the simulation of carrier injection for the interface model of Ca/poly (9, 9'-dioctylfluorene)(PDOF) by using tight-binding quantum chemistry and Monte Carlo simulations. We found that the height of electron injection barriers strongly depends on the interfacial structure; the distance between Ca atoms and aromatic rings of PDOF. The carrier injection property is discussed on the basis of the interaction between C 2p and Ca 4p orbitals.