A DFT study of the structural and electronic properties of cerium-doped zinc oxide

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

• Autores: Rodriguez Mena, Eimy Yohana
• Tipo de recurso: Trabajo de grado de pregrado
• Fecha de publicación: 2024
• Institución: Universidad de Córdoba
• Repositorio: Repositorio Institucional Unicórdoba
• Idioma: eng
• OAI Identifier: oai:repositorio.unicordoba.edu.co:ucordoba/8729
• Acceso en línea: https://repositorio.unicordoba.edu.co/handle/ucordoba/8729; https://repositorio.unicordoba.edu.co/
• Palabra clave: Actividad fotocatalítica; ZnO; Dopaje con cerio; DFT; Nivel de Fermi; Photocatalytic activity; ZnO; Doped cerium; DFT; Fermi level
• Rights: openAccess
• License: Copyright Universidad de Córdoba, 2024