石墨烯大规模外延生长动力学的动力学Monte Carlo研究
Large-scale Epitaxial Growth Kinetics of Graphene: A Kinetic Monte Carlo Study
摘要：
通过化学气相沉积的外延生长被认为是合成大面积高质量石墨烯的最有前途的方法。然而，揭示包含原子能量和大尺度空间信息的生长动力学仍然是一个巨大的理论挑战。在这里，我们提出了一个最小的动力学蒙特卡罗模型来解决这样一个问题的活性催化剂表面与石墨烯/衬底晶格失配，这有利于我们进行大规模的模拟生长动力学在二维表面的生长前沿的复杂形状。揭示了一种由几何形状决定的大尺度生长机制，其中速率控制事件对于凹生长前沿段是$C_{1}$ -附着，对于其它生长前沿段是$C_{5}$ -附着.这种生长机制导致一个有趣的时间分辨的生长行为，这是很好地与最近的扫描隧道显微镜实验中观察到的一致。
英文摘要：
Epitaxial growth via chemical vapor deposition is considered to be the most promising way towards synthesizing large area graphene with high quality. However, it remains a big theoretical challenge to reveal growth kinetics with atomically energetic and large-scale spatial information included. Here, we propose a minimal kinetic Monte Carlo model to address such an issue on an active catalyst surface with graphene/substrate lattice mismatch, which facilitates us to perform large scale simulations of the growth kinetics over two dimensional surface with growth fronts of complex shapes. A geometry-determined large-scale growth mechanism is revealed, where the rate-dominating event is found to be $C_{1}$-attachment for concave growth front segments and $C_{5}$-attachment for others. This growth mechanism leads to an interesting time-resolved growth behavior which is well consistent with that observed in a recent scanning tunneling microscopy experiment.
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