Atomistic-Scale Simulations of the Graphene Growth on a Silicon Carbide Substrate Using Thermal Decomposition and Chemical Vapor Deposition,Chemistry of Materials

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Atomistic-Scale Simulations of the Graphene Growth on a Silicon Carbide Substrate Using Thermal Decomposition and Chemical Vapor Deposition
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-09-10 , DOI: 10.1021/acs.chemmater.0c02121
Weiwei Zhang ₁ , Adri C. T. van Duin ₁

Affiliation

Molecular dynamics (MD) studies of graphene growth at the atomistic level can provide valuable insight for understanding its growth mechanism, which is helpful to optimize the growth conditions for synthesizing high-quality, large-scale graphene. In this work, we performed nanosecond timescale MD simulations to explore the graphene growth on a silicon carbide (SiC) substrate with the use of a newly developed ReaxFF reactive force field. On the basis of simulation results at various temperatures from 1000 to 3000 K, we identify the optimal temperature at which the high-quality graphene might be produced. Based on this, we further studied the graphene growth with the silicon thermal decomposition method, and we propose different growth mechanisms on the C-terminated (001̅) and Si-terminated (001) SiC surfaces. We also simulated graphene growth on the Si-facet of SiC substrate using the chemical vapor deposition (CVD) method through sequential C₂H₂ addition, in which the surface catalytic dehydrogenation reactions are included. Furthermore, the temperature effect on catalytic efficiency is discussed. The defect and grain boundary structures of the grown graphene with these two growing strategies are investigated as well. We also provide detailed guidelines on how our atomistic-scale results can assist experimental efforts to synthesize layer-tunable graphene with different growth methods.

中文翻译：

使用热分解和化学气相沉积的碳化硅衬底上石墨烯生长的原子尺度模拟

石墨烯在原子级生长的分子动力学研究可以为理解其生长机理提供有价值的见解，这有助于优化用于合成高质量，大规模石墨烯的生长条件。在这项工作中，我们使用新开发的ReaxFF反作用力场，进行了纳秒级时域MD模拟，以探索石墨烯在碳化硅（SiC）衬底上的生长。根据在1000至3000 K的各种温度下的仿真结果，我们确定了可以生产高质量石墨烯的最佳温度。在此基础上，我们进一步利用硅热分解方法研究了石墨烯的生长，并提出了在C端（001 and）和Si端（001）SiC表面上的不同生长机理。₂ H ₂加成，其中包括表面催化脱氢反应。此外，讨论了温度对催化效率的影响。还研究了这两种生长策略下生长的石墨烯的缺陷和晶界结构。我们还提供了有关原子级结果如何协助采用不同生长方法合成层可调石墨烯的实验工作的详细指南。

更新日期：2020-10-13

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