Giant and composition-dependent optical band gap bowing in dilute GaSb1−xNx alloys

Ab initio pseudopotential plane wave calculations and large 64-atom relaxed supercells are used to investigate the structural and electronic properties of GaNxSb1−x dilute alloys. While the band gaps of conventional III-V semiconductors have a simple and weak dependence on composition, this work illustrate a violation of this expected behavior. We show that the band gap decreases rapidly with increasing compositions of N and that GaNxSb1−x show an abnormal giant gap reduction. As a consequence, the optical band gap bowing is found to be giant and composition dependent as found for other mixed anion III-V–N systems.