Computational Studies on Nanocrystal Growth: From Atoms to Semiconducting Nanowires
The PIs will combine computational approaches on atomic and continuum scales to study both equilibrium and non-equilibrium aspects of nanocrystalline growth, focusing on the well-characterized Au-catalyzed silicon nanowire growth system. The atomistically informed multi-physics approach is centered around classical molecular dynamics and suitably tailored Monte-Carlo based techniques, integrated within appropriately designed kinetic Monte-Carlo and phase field simulations. The atomistic computations are aimed at quantifying the energetics and kinetics of the consitutent interfaces, and the equilibrium as well as near-equilibrium structure, composition and morphology of the nanowire/catalyst particle system. The atomistic understanding is transferred to i) a tailored kinetic Monte-Carlo approach, and ii) phase-field models that allow the PIs to address the growth aspects in their full complexity at the meso- and continuum scales. It is expected that the insights gained from this research will be applicable to a broad set of technologically relevant nanowire systems.
Northeastern University’s College of Engineering is home to numerous federally-funded research centers and an array of leading-edge projects and initiatives that advance discovery and new knowledge in health, sustainability, and security.