Roles of V/III ratio and mixture degree in GaN growth: CFD and MD simulation study

To understand the mechanism of Gallium nitride (GaN) film growth is of great importance for their potential applications. In this paper, we investigate the growth behavior of the GaN film by combining computational fluid dynamics (CFD) and molecular dynamics (MD) simulations. Both of the simulations show that V/III mixture degree can have important impacts on the deposition behavior, and it is found that the more uniform the mixture is, the better the growth is. Besides, by using MD simulations, we illustrate the whole process of the GaN growth. Furthermore, we also find that the V/III ratio can affect the final roughness of the GaN film. When the V/III ratio is high, the surface of final GaN film is smooth. The present study provides insights into GaN growth from the macroscopic and microscopic views, which may provide some suggestions on better experimental GaN preparation. (condensed matter: electronic structure, electrical, magnetic, and optical properties)