A.K. Himanshu
Multiple low-energy excitons and optical response of d0 double perovskite Ba2ScTaO6
Himanshu, A.K.; Kumar, Sujit; Dey, Urmimala; Ray, Rajyavardhan
Authors
Sujit Kumar
Dr Urmimala Dey urmimala.dey@durham.ac.uk
Post Doctoral Research Associate
Rajyavardhan Ray
Abstract
Large bandgap insulators are considered promising for applications such as photocatalysts, dielectric resonators and interference lters. Based on synchrotron X-ray diraction, diuse re ectance measurement and density functional theory, we report the crystal structure, optical response, and electronic properties of the synthesized d0 double perovskite Ba2ScTaO6. In contrast to earlier prediction, the electronic bandgap is found to be large, 4:66 eV. The optical response is characterized by the presence of multiple exciton modes extending up to the visible range. A detailed investigation of the direct gap excitons based on the Elliot formula is presented. Density functional theory based investigation of the electronic properties within generalized gradient approximation severely underestimates the electronic gap. To reach a quantitative agreement, we consider dierent available avors of the modied-Becke-Johnson exchange-correlation potential and discuss their eects on the electronic and optical properties.
Citation
Himanshu, A., Kumar, S., Dey, U., & Ray, R. (2022). Multiple low-energy excitons and optical response of d0 double perovskite Ba2ScTaO6. Physica B: Condensed Matter, 637, Article 413856. https://doi.org/10.1016/j.physb.2022.413856
| Journal Article Type | Article |
|---|---|
| Acceptance Date | Mar 19, 2022 |
| Online Publication Date | Apr 12, 2022 |
| Publication Date | Jul 15, 2022 |
| Deposit Date | Apr 26, 2022 |
| Publicly Available Date | Apr 12, 2023 |
| Journal | Physica B: Condensed Matter |
| Print ISSN | 0921-4526 |
| Publisher | Elsevier |
| Peer Reviewed | Peer Reviewed |
| Volume | 637 |
| Article Number | 413856 |
| DOI | https://doi.org/10.1016/j.physb.2022.413856 |
Files
Accepted Journal Article
(1.8 Mb)
PDF
Publisher Licence URL
http://creativecommons.org/licenses/by-nc-nd/4.0/
Copyright Statement
© 2022. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/
You might also like
First-principles investigation of the magnetoelectric properties of Ba 7 Mn 4 O 15
(2023)
Journal Article
Downloadable Citations
About Durham Research Online (DRO)
Administrator e-mail: dro.admin@durham.ac.uk
This application uses the following open-source libraries:
SheetJS Community Edition
Apache License Version 2.0 (http://www.apache.org/licenses/)
PDF.js
Apache License Version 2.0 (http://www.apache.org/licenses/)
Font Awesome
SIL OFL 1.1 (http://scripts.sil.org/OFL)
MIT License (http://opensource.org/licenses/mit-license.html)
CC BY 3.0 ( http://creativecommons.org/licenses/by/3.0/)
Powered by Worktribe © 2024
Advanced Search