All-atom simulation of molecular orientation in vapor-deposited organic light-emitting diodes†,Journal of Materials Chemistry C

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All-atom simulation of molecular orientation in vapor-deposited organic light-emitting diodes†
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2017-12-22 00:00:00 , DOI: 10.1039/c7tc05278b
Yong Youn _{1,

2,

3,

4} , Dongsun Yoo _{1,

2,

3,

4} , Hochul Song _{1,

2,

3,

4} , Youngho Kang _{1,

2,

3,

4} , Kye Yeop Kim _{1,

2,

3,

4} , Sang Ho Jeon _{4,

5,

6,

7} , Youngmi Cho _{4,

5,

6,

7} , Kyungchan Chae _{4,

5,

6,

7} , Seungwu Han _{1,

2,

3,

4}

Affiliation

Molecular orientation in vapor-deposited organic semiconductor films is known to improve the optical and electrical efficiencies of organic light-emitting diodes, but atomistic understanding is still incomplete. In this study, using all-atom simulation of vapor deposition, we theoretically investigate how the molecular orientation depends on various factors such as the substrate temperature, molecular shape, and material composition. The simulation results are in good agreement with experiment, indicating that the all-atom simulation can predict the molecular orientation reliably. From the detailed analysis of the dynamics of molecules, we suggest that the kinetics of molecules near the surface mainly determines the orientation of the deposited film. In addition, the oriented films have higher density and thermal stability than randomly oriented films. We also show that higher mobility of laterally oriented films can be explained in terms of the site-energy correlation.

中文翻译：

气相沉积有机发光二极管分子取向的全原子模拟†

已知气相沉积的有机半导体膜中的分子取向可改善有机发光二极管的光学和电效率，但是对原子的理解仍不完全。在这项研究中，我们使用气相沉积的全原子模拟，从理论上研究了分子取向如何取决于各种因素，例如衬底温度，分子形状和材料组成。模拟结果与实验结果吻合良好，表明全原子模拟可以可靠地预测分子取向。通过对分子动力学的详细分析，我们认为表面附近分子的动力学主要决定了沉积膜的取向。此外，取向膜比随机取向膜具有更高的密度和热稳定性。我们还表明，可以根据位能相关性来解释横向取向膜的较高迁移率。

更新日期：2017-12-22

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