FIRST-PRINCIPLE CALCULATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINC-BLENDE ByAlxGa1-x-yN MATCHED TO AlN SUBSTRATE
The full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory, using the generalized gradient approximation, is used to study the structural and electronic properties of zinc-blende B y Al x Ga 1-x-y N quaternary alloys that match the lattice of an AlN substrate. The range of compositions, for which the lattice of the alloy matches AlN , is determined. Our calculated band structure, density of states, electron density and lattice parameter for B y Al x Ga 1-x-y N allow to accurately evaluate the profound effect that the incorporation of small amounts of Boron have on structural and electronic properties of Al x Ga 1-x N alloys. A comparison of the ground state properties with the available experimental and theoretical data is made for the compounds related to B y Al x Ga 1-x-y N and of the Al x Ga 1-x N alloys. The results show a strong dependence of the band gap (as well as the lattice parameter) on the Boron content, which might make B y Al x Ga 1-x-y N materials promising and useful for optoelectronic applications.