Minor component ordering in wurtzite Ga1-xInxN and Ga1-xAlxN

The electronic and thermodynamic properties of materials are defined largely by their internal structure, in particular, composition uniformity. In this work the homogeneity of the minor component distribution in ternary Ga(In/Al)N alloys in the wurtzite polytype is studied. For this aim, the stability of different configurations of small clusters of the second component atoms is examined using DFT-based code VASP. The hydrostatic strain, induced in the matrix by the component atomic size mismatch, as well as external hydrostatic strain are taken under consideration. Clustering of In atoms along the [0001] direction is shown to be energetically favourable, whereas in the (0001) plane they repel each other. In contrast, Al atoms in GaN do not interact, irrespective of strain conditions. According to these results In in GaN should form [0001] aligned pairs or chains and, at higher In concentrations, zigzag chains in the c-direction, while Al forms a random alloy with the matrix material. The effect of the minor component (In/Al) ordering pattern on the band gap of the ternary Ga(In/Al)N alloy is also discussed.