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

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2017-11-01
2020-04-28

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2020-04-28

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

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2021-01-22

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Yun, Hwanhui
yunxx133@umn.edu

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Abstract

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.

Referenced by

Yun, Hwanhui; Topsakal, Mehmet; Prakash, Abhinav; Jalan, Bharat; Jong Seok, Jeong; Birol, Turan; Mkhoyan, K. Andre. (2021). Metallic line defect in wide-bandgap transparent perovskite BaSnO₃. Science Advances 15 Jan 2021: Vol. 7, no. 3, eabd4449
http://doi.org/10.1126/sciadv.abd4449

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Yun, Hwanhui; Topsakal, Mehmet; Prakash, Abhinav; Jalan, Bharat; Jong Seok, Jeong; Birol, Turan; Mkhoyan, K Andre. (2021). Supporting data for Metallic line defect in wide-bandgap transparent perovskite BaSnO₃. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/c87s-tk09.
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ReadMe.txtReadMe5.27 KB
Structure optimization (QE).zipInput files for structure relaxation using Quantum Espresso5.12 KB
Electronic band structures (Wien2k).zipInput files for ground structure calculation using WIEN2k3.86 KB
STEM simulation (Multislice).zipInput files for TEM image simulation of the line defect using TEMSIM code127.28 KB

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