Computational synthesis of 2D materials grown by chemical vapor deposition

Abstract 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. Graphic abstract