Electronic structure of gadolinium-doped ceria system: A DFT study

Abstract

We have performed a density functional theory (DFT) study of the electronic structure in ceria [Formula: see text] and gadolinium-doped ceria (GDC) system using VASP code in the generalized gradient approximation (GGA) with DFT[Formula: see text]+[Formula: see text]U. The band structures in GDC and thin film GDC are calculated and compared to that of bulk ceria. Doping of gadolinium significantly decreases the band gap of ceria, while the thin film structure of GDC raises the band gap greatly. The results help explain the electronic conductivity behavior of GDC and suggest that thin film-structured GDC could be used as a possible way to overcome the current leakage disadvantage of GDC.