Crystallization mechanism and interfacial analysis of highly uniform GaAs heterojunctions with anisotropic properties

Gallium arsenide (GaAs), a key III–V compound semiconductor, is widely used in optoelectronic and microelectronic applications due to its exceptional properties, including high-frequency operation capability, outstanding electron mobility, high power output, low noise figure, and excellent linearity. These characteristics make it indispensable for advanced photonic and electronic devices. In this study, molecular dynamics (MD) simulations are employed to investigate the crystallization process of GaAs heterojunctions under orientation-controlled conditions, with a specific focus on heterostructures comprising zinc-blende and wurtzite phases. We systematically examine the crystallization kinetics, interfacial growth mechanisms, defect evolution, and structural degradation during phase transformation. The results reveal a strong crystallographic dependence of morphological evolution, demonstrating pronounced anisotropic behavior at the heterointerfaces. Furthermore, we propose a novel strategy for fabricating high-quality GaAs crystals through controlled orientation engineering. The insights into defect-mediated crystallization mechanisms provide new perspectives for semiconductor crystal growth technology. The findings establish a structural basis for tailoring material properties via defect engineering, which is essential for advancing the development of near-infrared optoelectronic and laser technologies.