Evaluation of structural properties and defect energetics in Al <i>x</i> Ga1− <i>x</i> N alloys

Abstract

AlxGa1−xN alloys are essential for high-performance optoelectronic and power devices; yet, the role of composition on defect energetics remains underexplored, largely due to the limitations of first-principles methods in modeling disordered alloys. To address this, we employ a machine learning interatomic potential (MLIP) to investigate the structural and defect-related physical properties in AlxGa1−xN. The MLIP is first validated by reproducing the equation of state, lattice constants, and elastic constants of the binary end points, GaN and AlN, as well as known defect formation and migration energies from density functional theory and empirical potentials. We then apply the MLIP to evaluate elastic constants of AlGaN alloys, which reveals a non-linear relation with an alloying effect. Our results reveal that nitrogen Frenkel pair formation energies and the migration barriers for nitrogen point defects are highly sensitive to the local chemical environment and the migration path. In contrast, Ga and Al vacancy migration energies remain relatively insensitive to alloy composition, whereas their interstitial migration energies exhibit stronger compositional dependence. These results provide quantitative insight into how alloying influences defect energetics in AlGaN, informing defect engineering strategies for improved material performance.