Impact of Nitrogen Incorporation on Band Gap Bowing in Zinc-Blende GaAs₁₋ₓNₓ: A First-Principles Study

Abstract

This study, utilizing full-potential linear muffin-tin orbital (FPLMTO) calculations within density functional theory (DFT), delved into the structural properties of zinc-blende GaAs_1-xN_x alloys. By varying the nitrogen concentration (x= (0.125, 0.083, and 0.063), we observed deviations from Vegard's law for lattice parameters and nonlinear behavior of the bulk modulus. The band gap bowing was primarily attributed to volume deformation effects, as elucidated by the Ferhat approach. Our findings demonstrate that the electronic and structural properties of GaAs_1-xN_x are strongly influenced by the nitrogen concentration. These variations present exciting opportunities for bandgap engineering and the design of wide-bandgap optoelectronic devices.