First-principles study of the atomic and electronic properties of (1 0 0) stacking faults in BaSnO3 crystal

Highlights: • 1/2[1 1 1] (1 0 0) SF-Ba and 1/2[1 0 1] (1 0 0) SF-Sn are more energetically stable. • La dopants tend to be located at the (1 0 0) SF interface. • SF decreases the electronic states near Fermi level and expands the bandgap. • SF leads to the breakage and deformation of the Sn-O bond network. We investigated the atomic and electronic properties of (1 0 0) stacking fault (SF) in undoped and La-doped BaSnO₃ by first-principles calculations. It was found that 1/2[1 1 1] (1 0 0) SF is energetically favorable when Ba atoms occupy the interface while 1/2 (1 0 0) [1 0 1] SF becomes the most stable when the SF interface is occupied by Sn atoms. SF influences the distribution of La dopant and the electric properties of the system. In the presence of SF, electronic states near the Fermi level decrease and the bandgap expands by about 0.6 eV. Our results suggest that SF is one of the possible origins for the performance degradation.