Controlling the Nucleation and Growth Orientation of Nanocrystalline Carbon Films during Plasma-Assisted Deposition: A Reactive Molecular Dynamics/Monte Carlo Study,Journal of the American Chemical Society

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Controlling the Nucleation and Growth Orientation of Nanocrystalline Carbon Films during Plasma-Assisted Deposition: A Reactive Molecular Dynamics/Monte Carlo Study
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-01-10 , DOI: 10.1021/jacs.9b12845
Di Zhang ₁ , Linfa Peng ₁ , Xiaobo Li ₁ , Peiyun Yi ₁ , Xinmin Lai _{1,

2}

Affiliation

Nanocrystalline carbon films containing preferentially oriented graphene-based nanocrystals within an amorphous carbon matrix have attracted significant theoretical and experimental interests due to their favorable chemical and physical properties. At present, there are intense efforts to study the grain size and growth orientation of the graphene-based nanocrystals to achieve a controllable growth of nanocrystalline carbon films. However, despite the frequent use of plasma-assisted deposition techniques, the atomistic-scale mechanisms, including the effects of plasma density and energy on the nucleation process and growth orientation of the graphene-based nanocrystals, as well as associated dynamic processes involved in deposition processes, have not yet been thoroughly studied. In this paper, the plasma-assisted growth of nanocrystalline carbon thin films with preferentially oriented nanocrystals was systematically studied by hybrid molecular dynamics-Monte Carlo simulations using a recently developed force field, the charge-implicit ReaxFF. By combining the experimental data with the atomistic simulations, we reveal that plasma ion bombardments, in suitable ranges of energies and densities, allow the highest nucleation density in the nanocrystalline carbon films. Theoretically optimum windows of the plasma energy and density are first presented in the form of crystallization phase diagrams. Furthermore, to investigate the relationship between the growth orientation and the plasma ion energy, simulations of graphene irradiated with Ar ions from different incident angles were also performed. Based on the mechanism of "survival of the fittest", we proposed using the critical energy of generating the Stone-Thrower-Wales defects to design the growth orientation of graphite-like nanocrystals by controlling the plasma ion energy.

中文翻译：

在等离子体辅助沉积过程中控制纳米晶碳膜的成核和生长方向：反应分子动力学/蒙特卡罗研究

在无定形碳基体中含有优先取向的石墨烯基纳米晶体的纳米晶碳膜由于其良好的化学和物理性质而引起了重要的理论和实验兴趣。目前，人们正在大力研究石墨烯基纳米晶体的晶粒尺寸和生长方向，以实现纳米晶碳薄膜的可控生长。然而，尽管经常使用等离子体辅助沉积技术，原子尺度机制，包括等离子体密度和能量对石墨烯基纳米晶体的成核过程和生长方向的影响，以及沉积中涉及的相关动态过程过程，尚未深入研究。在本文中，通过混合分子动力学-蒙特卡罗模拟，使用最近开发的力场，即电荷隐式 ReaxFF，系统地研究了具有优先取向纳米晶体的纳米晶碳薄膜的等离子体辅助生长。通过将实验数据与原子模拟相结合，我们揭示了在合适的能量和密度范围内的等离子体离子轰击允许纳米晶碳膜中的最高成核密度。等离子体能量和密度的理论上最佳窗口首先以结晶相图的形式呈现。此外，为了研究生长取向与等离子体离子能量之间的关系，还进行了用不同入射角的 Ar 离子辐照的石墨烯的模拟。基于“

更新日期：2020-01-10

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