First-Principles Investigation of Bowing Parameter in Zinc-Blende Scxga1-Xn

Abstract

We present first-principles calculations of the structural and electronic properties of binary GaN, ScN and [GRAPHICS] alloys in the zinc-blende structure using pseudopotential plane-wave method within the density functional theory. The alloys are described by considering configurations in 16-atom supercells, corresponding to [GRAPHICS] conventional cubic cells. The lattice parameter, bulk modulus, bulk modulus derivation, the energy band gap and bowing parameter are obtained as a function of Sc concentration for ternary alloys [GRAPHICS] . Our studies focus on the concentration dependence of the electronic band structure and bowing parameter of these alloys. We found that [GRAPHICS] composition affects strongly bowing parameter and the band gap increases with increasing Sc concentration for [GRAPHICS] in the zinc-blende structure. The results also show that the energy band gap and bowing parameter of the [GRAPHICS] alloys can be obtained by a third-order polynomial equation, [GRAPHICS] and [GRAPHICS] , respectively.