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A DFT study of the structural and electronic properties of cerium-doped zinc oxide
(Universidad de Córdoba, 2024-11-13) Rodriguez Mena, Eimy Yohana; Alcalá Varilla, Luis Arturo; Casiano Jimenez, Gladys Rocio; Ortega López, César
Recent experimental studies have shown that the photocatalytic activity of zinc oxide is enhanced when doped with cerium and that these enhancements depend on the doping concentration, particularly the highest photocatalytic activity rates have been reported for cerium concentrations in zinc oxide close to 3\% or 5\%. So far, there is no sufficient explanation for why the maximum photocatalytic activity rates of cerium-doped zinc oxide occur for the above concentrations. The main objective of this work is to try to explain those mentioned above. For this, we carried out a study based on the density functional theory on the effects generated on the structural and electronic properties of different concentrations of cerium in zinc oxide, and we found that the relative position of the fermi level could be related to the highest photocatalytic activity of the $Zn_{1-x}Ce_xO$. We also observed that the energy band gap of the $Zn_{1-x}Ce_xO$ system decreases when the cerium concentration decreases, which may mean that cerium-doped zinc oxide can absorb visible light. Furthermore, the progressive decrease of the energy band gap is associated with a reduction of the lattice parameters of the system