High-Pressure Phase Transition of ZnO Nanorods Using Density Functional Theory

Abstract

We constructed ZnO nanorods combining energy of surface and core atoms within B4 and B1 phases. Their morphologies were directly built up based on previous experiments and transformation path. ZnO nanorods were varied in diameter and length. By using density functional theory with GGA exchange-correlation functional, the surfaces were cleaved from the optimized crystal structures at various different pressures in both B4 and B1 phases. A slab model with a fixed top atomic layer was employed to achieve the surfaces under high pressure. The finding shows transition pressure increases with decreasing diameter and as well as increasing length of nanorods, which is in good agreement with previous experiments.