Issue 9, 2024

Adhesion, stability, structural and electronic properties of perovskite/BaWO4 heterostructures: first-principles and experimental characterizations

Abstract

The poor stability of lead halide perovskites poses a critical challenge for realizing potential applications. Constructing latticed-matched perovskite/BaWO4 heterostructures is highly advantageous for achieving enhanced stability. However, there is limited knowledge about the interfacial properties. Herein, we conducted combined first-principles and experimental investigations of the perovskite/BaWO4 heterostructures in this work. First, eight different interfacial configurations were constructed and investigated systematically. The influence of surface terminations on interfacial properties was examined through the adhesive strength and electronic structures. The results of adhesion work suggest that the MAPbBr3/BaWO4 configurations possess stronger interfacial interaction than the CsPbBr3/BaWO4 configurations. The formation of BaW/PbBr and BaW/MAPb configurations was more facile compared to their counterparts. The interfacial charge transfer direction, potential difference, and valence band edges of the perovskite/BaWO4 heterostructures were found to be significantly influenced by the surface termination of BaWO4. The absorption intensity of the perovskite/BaWO4 heterostructures is significantly affected by the surface termination of the perovskite. Finally, the CsPbBr3/BaWO4 heterostructure was fabricated and characterized, thereby validating the first-principles predictions. This study provides a fundamental contribution to establishing perovskite/BaWO4 heterostructures for the advancement of perovskite-based optoelectronic devices.

Graphical abstract: Adhesion, stability, structural and electronic properties of perovskite/BaWO4 heterostructures: first-principles and experimental characterizations

Supplementary files

Article information

Article type
Research Article
Submitted
24 jan 2024
Accepted
18 mar 2024
First published
18 mar 2024

Inorg. Chem. Front., 2024,11, 2661-2671

Adhesion, stability, structural and electronic properties of perovskite/BaWO4 heterostructures: first-principles and experimental characterizations

Y. Guo, S. Zhang, Z. Zhang, Y. Xue, J. Li, H. Song, Y. Wang and Q. Shen, Inorg. Chem. Front., 2024, 11, 2661 DOI: 10.1039/D4QI00231H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements