Molecular dynamics calculation of the fluorine ions' potential energies in AlGaN/GaN heterostructures

The molecular dynamic simulation method is used for calculating the potential energies of interstitial and substitutional fluorine ions in AlGaN/GaN material system. It is shown that the fluorine ions are located at the substitutional group-III cation sites S(III) and the diffusion of fluorine ions in implanted III-nitride semiconductors is dominated by S(III)-interstitial process.