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

Yun, Hwanhui
Topsakal, Mehmet
Prakash, Abhinav
Jalan, Bharat
Jong Seok, Jeong
Birol, Turan
Mkhoyan, K Andre
2021-01-22T14:53:35Z

Persistent link to this item

https://doi.org/10.13020/c87s-tk09
 http://hdl.handle.net/11299/218011
Statistics
View Statistics

Keywords

Collection period

2017-11-01
2020-04-28

Date completed

2020-04-28

Date updated

Time period coverage

Geographic coverage

Source information

Journal Title

Journal ISSN

Volume Title

Title

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

Published Date

2021-01-22T14:53:35Z

Authors

Group

Author Contact

Yun, Hwanhui
yunxx133@umn.edu

Type

Dataset
Experimental Data
Simulation Data

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.

Funding Information

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

Related to

Replaces

License

CC0 1.0 Universal
 http://creativecommons.org/publicdomain/zero/1.0/

Publisher

Collections

Data Repository for U of M (DRUM)
MRSEC Research Data

Funding information

Previously Published Citation

Suggested citation

View/Download file
File View/OpenDescriptionSize
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

Content distributed via the University Digital Conservancy may be subject to additional license and use restrictions applied by the depositor. By using these files, users agree to the Terms of Use. Materials in the UDC may contain content that is disturbing and/or harmful. For more information, please see our statement on harmful content in digital repositories.