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

DOI: 10.18173/2354-1059.2024-0023

Abstract

This study investigates the impact of nitrogen (N) and boron (B) dopingon the electronic structure and optical properties of ceria (CeO2) using a combinationof density functional theory plus U (DFT+U) and the GFN-xTB method. Thecalculations of electronic parameters and population analysis indicated that dopingwith N and B reduces the surface Lewis acidity of ceria, decreases the bandgap, andnarrows the edges of the valence band and conduction band. These findings offervaluable insights into comprehending the photocatalytic performance of CeO2-based materials.