The impact of molybdenum and tungsten co-doping on the physical properties of CeO2: First-principles calculations

Abstract

In this study, the WIEN2k code, utilizing the full potential linearized augmented plane wave (FPLAPW) approach within the framework of density functional theory (DFT), explicitly employing the PBEsol approximation, is employed to investigate the fundamental properties of W-doped and (Mo, W) co-doped cubic CeO2. Herein, lattice constants, bulk modulus and cell volumes were evaluated for structural properties. The total density of states (TDOS) for various doped and co-doped CeO2 systems was used to explain the origin of magnetic behavior. The band structure (BS) calculations show that the doped and co-doped materials exhibit semiconductor behavior with a direct bandgap in both spin channels. The calculated total spin magnetic moments of W/CeO2 and (Mo, W)/CeO2 alloys are 2.002[Formula: see text][Formula: see text] and 4.007[Formula: see text][Formula: see text] respectively. Furthermore, the optical absorption shows absorption peaks in the visible range and a redshift. As a result, adding molybdenum and tungsten additives improves the electro-optical properties of previous materials.