Atomistic simulation of pure and doped BaSnO3

Abstract : Atomistic simulations have been used to investigate energetic aspects of defects in pure and doped BaSnO3, in close comparison with experimental data. Semiempirical potentials were used to determine the solution energies of trivalent cation on either A or B site of the perovskite structure. Density functional theory calculations were also performed to gain further insight into the redox properties of this material. Both approaches give a complete view of the way doping atoms will be inserted inside the BaSnO3 structure. For instance, we calculated with good precision the evolution of cell parameters with dopant nature and concentration. Then, by taking into account dopant vacancy interactions, we also show that the oxygen vacancy preferentially locates close to the dopant in the case of small size dopant while stays at the second neighbor position in the case of bigger dopant. These calculations also show that In and Y are the dopants giving the most homogeneous energetic map for oxygen vacancy movements and might thus be anticipated as the best acceptor-like dopants for enhanced anion conduction properties. Finally, we calculated an oxygen ion migration activation energy of 0.65 eV.