Revealing Atomistic Mechanisms of Gold-Catalyzed Germanium Growth Using Molecular Dynamics Simulations

The vapor–liquid–solid (VLS) method is considered a plausible technique for synthesizing germanium (Ge) nanostructures (e.g., nanowires), which have broad range of applications due to their unique electronic properties and intrinsic compatibility with silicon. However, crystallization failures material defects are still frequently observed in VLS processes, insufficient understanding underlying mechanisms instrumental limitations high-resolution situ characterizations. Employing an accurate interatomic potential well fitted the gold–germanium (Au–Ge) phase diagram, we performed molecular dynamics simulations systematic investigation Au-catalyzed growth process Ge crystals. From simulations, relationships were established between overall rate several main synthesis conditions, including substrate crystallographic orientation, temperature, supersaturation liquid. dynamical behaviors atoms near liquid–solid growing interface captured, from atom surface stability exchange estimated quantifying atomistic details growth. These further linked morphologies, explain orientation-dependent modes. This study sheds new light on crystals provides scientific guidelines designing innovative methods similar nanomaterials.