Theoretical investigations of compositional inhomogeneity around threading dislocations in III–nitride semiconductor alloys

Abstract

The compositional inhomogeneity of group III elements around threading dislocations in III–nitride semiconductors are theoretically investigated using empirical interatomic potentials and Monte Carlo simulations. We find that the calculated atomic arrangements around threading dislocations in Al0.3Ga0.7N and In0.2Ga0.8N depend on the lattice strain around dislocation cores. Consequently, compositional inhomogeneity arises around edge dislocation cores to release the strain induced by dislocation cores. In contrast, the compositional inhomogeneity in screw dislocation is negligible owing to relatively small strain induced by dislocation cores compared with edge dislocation. These results indicate that the strain relief around dislocation cores is decisive in determining the atomic arrangements and resultant compositional inhomogeneity around threading dislocations in III–nitride semiconductor alloys.