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Nanoscale morphology and electronic coupling at the interface between indium tin oxide and organic molecular materials†
Nanoscale ( IF 6.7 ) Pub Date : 2018-05-02 00:00:00 , DOI: 10.1039/c8nr02341g
Andrea Lorenzoni 1, 2, 3, 4 , Adriano Mosca Conte 1, 2, 4, 5 , Alessandro Pecchia 1, 2, 4, 5 , Francesco Mercuri 1, 2, 3, 4
Affiliation  

The correlation between nanoscale morphology and charge injection rates at the interface between an organic semiconductor layer and a transparent metal oxide electrode was investigated by integrating molecular dynamics simulations with electronic structure calculations. The simulation approach proposed has been applied to the analysis of the hole injection mechanism at the interface between an amorphous layer of tris[(3-phenyl-1H-benzimidazol-1-yl-2(3H)-ylidene)-1,2-phenylene]Ir (DPBIC), a hole transport and emitter molecule, and the surface of indium tin oxide (ITO), a material commonly used as anode in OLEDs. The link between interface morphology and charge injection was investigated by implementing a two-step, top-down simulation approach. Namely, nanoscale molecular aggregation phenomena at the organic/electrode interface were first assessed by molecular dynamics simulations, mimicking different processing conditions, and followed by density functional theory calculations of the electronic coupling between molecular levels and the manifold of electrode states involved in the charge injection process. The correlation between structural parameters and electronic coupling suggests a significant role of specific molecule/electrode configurations on charge transport processes at the interface, resulting in a broad distribution of charge injection rates, and highlights the link between molecular structure, nanoscale aggregation and processing in the realization of heterointerfaces for efficient charge injection in organic electronic devices.

中文翻译:

铟锡氧化物与有机分子材料之间的界面处的纳米级形态和电子耦合

通过将分子动力学模拟与电子结构计算相结合,研究了纳米级形态与有机半导体层和透明金属氧化物电极之间界面处的电荷注入速率之间的相关性。所提出的模拟方法已被用于分析三[[(3-苯基-1 H-苯并咪唑-1-基-2(3 H)-亚烷基)-1,2-亚苯基] Ir(DPBIC),一种空穴传输和发射极分子,以及铟锡氧化物(ITO)的表面,该材料通常用作OLED的阳极。通过实施两步,自上而下的仿真方法,研究了界面形态与电荷注入之间的联系。即,首先通过分子动力学模拟,模拟不同的加工条件来评估有机/电极界面处的纳米级分子聚集现象,然后通过密度泛函理论计算分子水平与电荷注入涉及的电极状态的歧管之间的电子耦合。过程。结构参数和电子耦合之间的相关性表明,特定分子/电极构型在界面上的电荷传输过程中起着重要的作用,
更新日期:2018-05-02
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