First principles calculations of structural and electronic properties of GaN1−xBix alloys

In this work we have calculated the structural and electronic properties of GaN1−xBix alloy by using the density functional theory based on the full potential linearized augmented plane wave method (FPLAPW). The calculated lattice parameter of GaN1−xBix alloys shows an increase by increasing the composition x of bismuth (Bi), while a significant deviation from Vegard's law is observed. We have studied the variation of the energy gap and the electron effective masses of the ternary compound with respect to the composition x of Bi.

► The FPLAPW is used to calculate the structural and electronic properties of GaN1−xBix.
► The lattice parameter of GaN1−xBix shows an increase with Bi composition.
► We have studied the variation of the energy gap and the electron effective masses of the ternary compound with respect to the composition x of Bi.