Molecular dynamics simulations of GaAs crystal growth under different strains

The high-quality growth of GaAs crystals is extremely essential for the fabrication of high-performance high-frequency microwave electronic devices and light-emitting devices. In this work, the molecular dynamics (MD) simulation is used to simulate the induced crystallization of GaAs crystal along the [110] orientation. The effects of strain on the growth process and defect formation are analyzed by the largest standard cluster analysis, the pair distribution function, and visualization analysis. The results indicate that the crystallization process of GaAs crystal changes significantly under different strain conditions. At the initial stage, the crystal growth rate of the system decreases after a certain tensile strain and a large compressive strain have been applied, and the greater the strain, the lower the crystallization rate is. In addition, as the crystal grows, the system forms a zigzag interface bounded by the {111} facet, and the angle between the growth plane and the {111} facet affects the morphology of the solid-liquid interface and further affects the formation of twins. The larger the applied tensile strain and the smaller the angle, the more twin defects will form and the more irregular they will be. At the same time, a large proportion of the dislocations in the system is associated with twins. The application of strain can either inhibit or promote the nucleation of dislocations, and under an appropriate amount of strain size, crystals without dislocations can even grow. The study of the microstructural evolution of GaAs on an atomic scale provides a reference for crystal growth theory.