Pegah Mirabedini1 Alex Greaney1

1, University of California, Riverside, Riverside, California, United States

ZnO nanowires materials are being developed commercially for photocatalytic applications due to their wide and direct band gap, large exciton energy, high electron mobility, and high thermal conductivity. Recent experiments growing ZnO through chemical vapour deposition observe the autocatalytic growth of nanoscale [0001] aligned ZnO wires from the apex points of much larger pyramidal shaped ZnO2 islands. Motivated to understand the mechanisms behind this abrupt transition in growth morphology, we here report on density functional theory calculations to predict the structure and surface energy of these facets at different stages of growth.