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

Abstract

Fluorine ions can be effectively incorporated into AlGaN/GaN high electron mobility transistors (HEMTs), enabling the modulation of local potential and carrier density. The physical mechanism of fluorine incorporation in AlGaN/GaN heterojunctions is of fundamental importance to the stability of fluorine ions in AlGaN/GaN HEMTs. In this work, the molecular dynamics simulation method is used to calculate the potential energies of interstitial and substitutional fluorine ions in AlGaN/GaN material system. It is revealed that the fluorine ions are most likely located at the substitutional group-III cation sites S(III), and the diffusion of fluorine ions in implanted III-nitride semiconductors should be dominated by S(III)-interstitial process.