Growth Behavior and Defect Analysis of Wurtzite/Zinc-Blende Layered Heterostructure Gallium Nitride Based on Molecular Dynamics Simulation

Wurtzite/Zinc-blende (WZ/ZB) layered heterostructure gallium nitride (GaN) has higher electron migration speed, wider optical absorption and emission range, etc., which can meet the strict requirements for material properties in high-end application scenarios such as 5G communication and space optical components. In this study, molecular dynamics (MD) simulation was used to investigate the growth process of GaN in WZ/ZB layered heterostructures. By constructing accurate atomic models, the growth dynamics of GaN heterostructures under different conditions were simulated to reveal the growth mechanism. It is found that the dislocation density in the crystal can be reduced effectively with the increase in temperature, but the number of defective atoms in the crystal will be increased with the increase in temperature in a certain temperature range. In addition, the presence of layered heterostructures is beneficial to increasing the degree of crystallization and order of the system and affects the dislocation in the crystals, but the presence of heterostructures significantly reduces the crystallization rate of the system during relaxation. This study is helpful to analyze the interaction of the two structures in the growth process and the influence mechanism on GaN crystal formation defects, which can provide an important theoretical basis for optimizing the growth process of WZ/ZB layered heterostructure GaN and promote its practical application in high-performance optoelectronic devices and other fields.