A theoretical investigation of the Zn-doping influence on structural and electronic properties of BaTiO3

The semiconductors materials are largely employed in development of innumerous devices due to its features highly dependents of the crystalline structure and chemical composition. In this work, the effects of Zn-doping on structural and electronic properties of the tetragonal BaTiO3 were deeply investigated through theoretical simulations based on DFT/B3LYP methodology. The structural results indicate that the lattice parameters decrease linearly from increase of Zn amount; the analysis of the structural property also indicates that the tetragonal structural is kept after the doing process. For electronic property was noted that band-gap (Eg) decrease linearly from Zn-doping amount, mainly on Conduction Band. The electronic density distribution analysis suggests a slight decrease on ionic bond character. The semiconductor type is also affected by replacement of Ba atoms in tetragonal perovskite structure. The theoretical results aim the investigated models as potential alternatives to development of electronic and optical devices and for photocatalytic process.