Conductivities in Yttrium-Doped Barium Zirconate: A First-Principles Study

Yttrium-doped barium zirconate (BZY) has emerged as an attractive candidate for application a proton (H+)-conducting solid electrolyte due to its high ionic conductivity and excellent chemical stability. In this study, the conductivities of BaZr(1?x)YxO3?? (BZY, x = 0, 0.037, 0.074, 0.148, 0.22) with different carriers were studied based on density functional theory (DFT) experiments. The results revealed that yttrium doping can effectively reduce energy barrier migration protons oxygen ions (O2?). When comparing barriers ions, found be lower than those ion migration, which indicates conductor offer advantages activation and, possibly, higher conductivity. An analysis electronic structure BZYs top valence band exceeded Fermi level following doping. As result, electron increased content increased. Furthermore, study also tested total 0.1, 0.2, 0.3, 0.4) trend consistent DFT calculations.