Abstract.

The rich island morphology of two-dimensional (2D) materials during chemical vapor deposition (CVD) growth process is studied using a computational model based on a Burton-Cabrera-Frank (BCF) type crystal growth theory. A previously formulated phase-field (PF) model for the BCF crystal growth process is employed to investigate the effect of various growth conditions, such as the concentration of absorbed atoms on the substrate and the growth temperature, that have been experimentally known to significantly impact the island morphology. It is shown that, within this simple model, the rich morphology of 2D islands in CVD growth can be well reproduced. With increasing substrate temperature, the 2D island changes from dendritic to compact shape. When considering the energy difference between the zigzag and the armchair edges of the 2D island, most commonly known morphologies, from quasi-sixfold compact islands to spiky triangular and compact triangular shapes, are observed in the model. Growth mechanisms associated with different island shapes and potential model improvements are also discussed.

Graphical abstract

中文翻译：

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化学气相沉积中二维岛状生长形态的相场建模。

摘要。

使用基于Burton-Cabrera-Frank（BCF）型晶体生长理论的计算模型，研究了二维（2D）材料在化学气相沉积（CVD）生长过程中的富岛形貌。用于BCF晶体生长过程的先前公式化的相场（PF）模型用于研究各种生长条件的影响，例如实验已知会显着影响各种生长条件的影响，例如衬底上吸收原子的浓度和生长温度岛屿形态。结果表明，在这个简单的模型中，可以很好地再现CVD生长中2D岛的丰富形态。随着基板温度的升高，二维岛从树枝状变为致密形状。考虑2D岛的锯齿形和扶手椅形边缘之间的能量差时，在模型中观察到最常见的形态，从准六重紧凑岛到尖刺的三角形和紧凑的三角形。还讨论了与不同岛屿形状相关的增长机制以及潜在的模型改进。

图形概要