Computational synthesis of 2D materials grown by chemical vapor deposition
Computational synthesis of 2D materials grown by chemical vapor deposition
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DOI：
10.1557/s43578-021-00384-2
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发表时间：
2021-10-12
影响因子：
2.7
通讯作者：
Chen, Long-Qing
中科院分区：
文献类型：
--
作者：
Momeni, Kasra;Ji, Yanzhou;Chen, Long-Qing
二维材料的奇异特性使它们成为量子计算、柔性电子和能源技术应用的理想候选者。它们适应工业应用的一个主要障碍是它们的可控制和可复制的大规模增长。通过详尽的试错实验，对晶圆级高结晶单层材料的化学气相沉积（CVD）生长进行了大量的研究。然而，主要的挑战仍然存在，因为在生长条件的细微变化下，2D材料的最终形态和生长质量可能会发生显著变化。本文介绍了一种基于连续流体力学和相场耦合模型的二维材料CVD生长的多尺度/多物理场模型。它将宏观尺度实验可控参数（如入口速度和温度）和中尺度生长参数（如表面扩散和沉积速率）与生长的二维材料的形貌联系起来。我们将WSe2作为模型材料，建立了宏观尺度生长参数与生长覆盖度之间的关系。该模型可以指导单层材料的CVD生长，为其设计合成铺平道路。
The exotic properties of 2D materials made them ideal candidates for applications in quantum computing, flexible electronics, and energy technologies. A major barrier to their adaptation for industrial applications is their controllable and reproducible growth at a large scale. A significant effort has been devoted to the chemical vapor deposition (CVD) growth of wafer-scale highly crystalline monolayer materials through exhaustive trial-and-error experimentations. However, major challenges remain as the final morphology and growth quality of the 2D materials may significantly change upon subtle variation in growth conditions. Here, we introduced a multiscale/multiphysics model based on coupling continuum fluid mechanics and phase-field models for CVD growth of 2D materials. It connects the macroscale experimentally controllable parameters, such as inlet velocity and temperature, and mesoscale growth parameters such as surface diffusion and deposition rates, to morphology of the as-grown 2D materials. We considered WSe2 as our model material and established a relationship between the macroscale growth parameters and the growth coverage. Our model can guide the CVD growth of monolayer materials and paves the way to their synthesis-by-design.