THEORETICAL INVESTIGATION OF NITROGEN AND BORON DOPING EFFECTS ON THE ELECTRONIC AND OPTICAL PROPERTIES OF CERIA

Abstract

This study investigates the impact of nitrogen (N) and boron (B) doping on the electronic structure and optical properties of ceria (CeO2) using a combination of density functional theory plus U (DFT+U) and the GFN-xTB method. The calculations of electronic parameters and population analysis indicated that doping with N and B reduces the surface Lewis acidity of ceria, decreases the bandgap, and narrows the edges of the valence band and conduction band. These findings offer valuable insights into comprehending the photocatalytic performance of CeO2-based materials.