Engineering Commons^™

Direct Band Gap Gallium Antimony Phosphide (GasbXP1-X) Alloys, H. B. Russell, A. N. Andriotis, Madhu Menon, J. B. Jasinski, A. Martinez-Garcia, M. K. Sunkara

Center for Computational Sciences Faculty Publications

Here, we report direct band gap transition for Gallium Phosphide (GaP) when alloyed with just 1–2 at% antimony (Sb) utilizing both density functional theory based computations and experiments. First principles density functional theory calculations of GaSb_xP_1−x alloys in a 216 atom supercell configuration indicate that an indirect to direct band gap transition occurs at x = 0.0092 or higher Sb incorporation into GaSb_xP_1−x. Furthermore, these calculations indicate band edge straddling of the hydrogen evolution and oxygen evolution reactions for compositions ranging from x = 0.0092 Sb up to at least x = 0.065 …