A theoretical study on various models for the domain boundaries in epitaxial GaN films

Various domain boundaries that are found in epitaxial Wurtzite GaN films were studied by molecular dynamics simulation. The Ewald summation algorithm and Keating potential model are adopted to calculate the long-range Coulomb interaction and the short-range bonding force in the semiconductor system, respectively. The research results show that the domain formation energies of (100) and (110) boundaries are significantly different. The latter ones have general quite higher formation energies than the formers. The like-atom (i.e. atoms of the same kind) bonding domain boundaries (LABDB) have higher formation energies than their counterparts of unlike-atom (i.e. atoms of different kinds) bonding domain boundaries (UABDB) in all GaN (100) and (110) interfaces. The UABDB structures are all stable while most of the LABDB are unstable. The advantage and the limitation of Keating potential model in Molecular Dynamics simulation for covalent crystal are discussed. Received: 7 April 1999 / Accepted: 1 November 1999 / Published online: 8 March 2000