Surface transformation and inversion domain boundaries in gallium nitride nanorods

Phase transformation and subdomain structure in [0001]-oriented gallium nitride (GaN) nanorods of different sizes are studied using molecular dynamics simulations. The analysis concerns the structure of GaN nanorods at 300 K without external loading. Calculations show that a transformation from wurtzite to a tetragonal structure occurs along {0110} lateral surfaces, leading to the formation of a six-sided columnar inversion domain boundary (IDB) in the [0001] direction of the nanorods. This structural configuration is similar to the IDB structure observed experimentally in GaN epitaxial layers. The transformation is significantly dependent on the size of the nanorods.