Numerical simulation of vapor deposition process of perovskite solar cells: The influence of methylammonium iodide vapor flow to perovskite growth

This paper presents a two-dimensional (2D) transient numerical model for simulating the vapor deposition process for growing perovskite films. The diffusion process of methylammonium iodide (MAI) vapor through the processing chamber to react with the lead iodide (PbI2) substrate and grow the perovskite layer is analyzed with a diffusion coefficient that has been determined by measuring thicknesses of perovskite layers grown in a chemical vapor deposition (CVD) chamber. Innovations applied to the CVD chamber to improve the uniformity of layer thickness and offer control over the growth process are applied and computationally assessed. One is the addition of screens at various strategic locations in the chamber to improve flow uniformity. Another is changing the locations of MAI sublimation bowls and chamber outlet numbers and locations. The results show that adding screens makes the MAI vapor flow more uniform in the plenum while allowing a quicker purge of the N2 inert gas. This leads to a higher and more uniform growth rate of perovskite. The MAI vapor flow is influenced by the reaction plenum geometry, so the chamber is expected to allow good control of the process to achieve uniform surface deposition rate and controlled grain growth of the perovskite layer.