Chemical vapor deposition (CVD) is a powerful technique for synthesizing monolayer materials such as transition metal dichalcogenides. It has advantages over exfoliation techniques, including higher purity and the ability to control the chemistry of the products. However, controllable and reproducible synthesis of 2D materials using CVD is a challenge because of the complex growth process and its sensitivity to subtle changes in growth conditions, making it difficult to extend conclusions obtained in one CVD chamber to another. Here, we developed a multiscale model linking CVD control parameters to the morphology, size, and distribution of synthesized 2D materials. Its capabilities are experimentally validated via the systematic growth of MoS₂. In particular, we coupled the reactor-scale governing heat and mass transport equations with the mesoscale phase-field equations for the growth morphology considering the variation of edge energies with the precursor concentration within the growth chamber. The predicted spatial distributions of 2D islands are statistically analyzed, and experiments are then performed to validate the predicted island morphology and distributions. It is shown that the model can be employed to predict and control the morphology and characteristics of synthesized 2D materials.

化学气相沉积（CVD）是一种用于合成单层材料（例如过渡金属二卤化物）的强大技术。与剥落技术相比，它具有优势，包括更高的纯度和控制产品化学性质的能力。然而，由于复杂的生长过程及其对生长条件细微变化的敏感性，使用CVD进行2D材料的可控和可再现合成是一个挑战，因此很难将在一个CVD室中获得的结论扩展到另一个。在这里，我们开发了一个多尺度模型，将CVD控制参数与合成2D材料的形态，尺寸和分布联系起来。通过MoS ₂的系统生长，通过实验验证了其功能。特别是，我们考虑了反应堆规模控制的热量和质量输运方程式与中尺度相场方程式的增长形态，考虑了边沿能量随生长室中前驱物浓度的变化而变化。统计分析二维岛屿的预测空间分布，然后进行实验以验证预测的岛屿形态和分布。结果表明，该模型可用于预测和控制合成二维材料的形貌和特性。