Supporting data for Metallic line defect in wide-bandgap transparent perovskite BaSnO₃

A line defect with metallic characteristics has been found in optically transparent BaSnO₃ perovskite thin films. The distinct atomic structure of the defect core, composed of Sn and O atoms, was visualized by atomic-resolution scanning transmission electron microscopy (STEM). When doped with La, dopants that replace Ba atoms preferentially segregate to specific crystallographic sites adjacent to the line defect. The electronic structure of the line defect probed in STEM with electron energy-loss spectroscopy was supported by ab initio theory, which indicates the presence of Fermi level–crossing electronic bands that originate from defect core atoms. These metallic line defects also act as electron sinks attracting additional negative charges in these wide-bandgap BaSnO₃ films.

Description
The atomic and electronic structures of the unique line defect is computationally explored by employing DFT-based simulations. Simulations use QuantumEspresso, Wien2k, and TEMSIM packages.