Issue 24, 2022

First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO2N low-index surfaces

Abstract

We present here the influence of different surface terminations on the electronic, optical, and photocatalytic properties of trans and cis BaTaO2N using density functional theory calculations. For each surface, we consider two complementary terminations exposed with Ba and Ta atoms, respectively. The calculated surface energies suggest that (001) and (100) are more stable than other low-index surfaces. Work functions are distinct for various surface terminations, which can be attributed to the atomic displacements in different directions and degrees after relaxation. We propose that the transferring direction of the photogenerated carriers in BaTaO2N-based heterostructures could be controlled by obtaining the preferred surface termination. The simulated absorption spectra suggest that both trans and cis BaTaO2N exhibit optical anisotropy, which could result from the difference in relaxed crystal parameters along different directions. Dissociative water adsorption on both the (001) and (100) terminations is thermodynamically favorable. The hydrogen evolution reaction (HER) is easier to occur on the terminations exposed with Ta, O, and N simultaneously. The computed overpotentials of oxygen evolution reaction (OER) for trans-(001)-BaO, cis-(001)-TaON, cis-(001)-BaO, and cis-(100)-Ta2O3N are in good agreement with the experimental results. These findings provide important insights into the rational design of (001)- and (100)-oriented BaTaO2N samples for enhanced photocatalytic activity.

Graphical abstract: First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO2N low-index surfaces

Supplementary files

Article information

Article type
Paper
Submitted
11 Mar 2022
Accepted
17 May 2022
First published
17 May 2022

New J. Chem., 2022,46, 11540-11552

First-principles calculations of the structural, energetic, electronic, optical, and photocatalytic properties of BaTaO2N low-index surfaces

K. Zhou, Y. Fo and X. Zhou, New J. Chem., 2022, 46, 11540 DOI: 10.1039/D2NJ01191C

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