Effect of Substituted Mn on Electronic Characteristics of Indium Oxide and Zinc Oxide via Density Functional Theory Studying

Abstract

Objective: One of the main raising issues in chemical industries is improving the materials electric properties. For this purpose, we investigate the effect of substituted Mn on Indium and Zinc oxides by density functional approach. Methods: The impact of transition metal (Mn) on the electronic characteristics of Indium Oxide (In 2 O 3 ) and Zinc Oxide (ZnO) have been investigated, utilizing first-principles computation approach according to the density functional approach (DF), by Generalized Gradient Approximation (GGA). Results: Obtained results for band structure and density of states show that band gap values for indium oxide and zinc oxide are 1.4 eV, 0.75eV respectively. Substitution of Manganese alters the energy gap and a spin splitting influence is seen. Doped Indium Oxide with Mn and doped Zinc Oxide with Mn have a spin polarized band structure with different band gap for spin up and down states. Conclusion: We observed for doped ZnO in the spin-down state, a half-metallic behavior, whereas for the spin-up state it remains semiconductor.