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

Oukli Mimouna; Ghlam Karima; Seyfeddine Bechekir

doi:10.5935/jetia.v10i50.1259

Authors

Oukli Mimouna 1Applied Materials Laboratory (A.M.L), Faculty of Electrical Engineering, Djillali Liabes University of Sidi Bel Abbes, Sidi Bel Abbes, Algeria. http://orcid.org/0000-0002-4871-6919 (unauthenticated)
Ghlam Karima Laboratory of Intelligent control And Electrical Power System (ICEPS), Djillali Liabes University of Sidi Bel-Abbès, Sidi Bel-Abbès, Algeria http://orcid.org/0000-0001-8276-0609 (unauthenticated)
Seyfeddine Bechekir Applied Materials Laboratory (A.M.L), Faculty of Electrical Engineering, Djillali Liabes University of Sidi Bel Abbes, Sidi Bel Abbes, Algeria https://orcid.org/0000-0002-6143-7164 (unauthenticated)

DOI:

https://doi.org/10.5935/jetia.v10i50.1259

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.