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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
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 GaSbxP1−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 GaSbxP1−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 …
Band Gap Engineering Via Doping: A Predictive Approach, Antonis N. Andriotis, Madhu Menon
Band Gap Engineering Via Doping: A Predictive Approach, Antonis N. Andriotis, Madhu Menon
Center for Computational Sciences Faculty Publications
We employ an extension of Harrison's theory at the tight binding level of approximation to develop a predictive approach for band gap engineering involving isovalent doping of wide band gap semiconductors. Our results indicate that reasonably accurate predictions can be achieved at qualitative as well as quantitative levels. The predictive results were checked against ab initio ones obtained at the level of DFT/SGGA + U approximation. The minor disagreements between predicted and ab initio results can be attributed to the electronic processes not incorporated in Harrison's theory. These include processes such as the conduction band anticrossing [Shan et al., …