Issue 18, 2023

Boron–pnictogen monolayers with a negative Poisson's ratio and excellent band edge positions for photocatalytic water splitting

Abstract

Boron–pnictogen (BX; X = N, P, As, Sb) materials, in most cases, share structural characteristics with the aesthetically pleasing architectures of carbon allotropes. Recently, a two-dimensional (2D) metallic carbon allotrope (biphenylene) has been synthesized using experimental methods. In the present study, we have examined the structural stabilities, mechanical properties, and electronic fingerprints of biphenylene analogs of boron–pnictogen (bp-BX) monolayers using state-of-the-art electronic structure theory. We have validated the dynamical stability using phonon band dispersion analysis and thermal stabilities using ab initio molecular dynamics studies. The bp-BX monolayers exhibit a positive (bp-BN) and negative (bp-BP, bp-BAs, bp-BSb) Poisson's ratio with anisotropic mechanical properties in the 2D plane. Electronic structure studies unveil that the bp-BX monolayers show semiconducting properties with an energy gap of 4.50, 1.30, 2.28 and 1.24 eV for X = N, P, As and Sb, respectively. Computed band edge positions, lighter charge carriers and optimally separated hole and electron regions indicate that the bp-BX monolayers can serve as potential candidates for the metal-free water dissociation reaction using photocatalysis.

Graphical abstract: Boron–pnictogen monolayers with a negative Poisson's ratio and excellent band edge positions for photocatalytic water splitting

Supplementary files

Article information

Article type
Paper
Submitted
26 Jan 2023
Accepted
11 Apr 2023
First published
13 Apr 2023

Phys. Chem. Chem. Phys., 2023,25, 12934-12942

Boron–pnictogen monolayers with a negative Poisson's ratio and excellent band edge positions for photocatalytic water splitting

N. V. R. Nulakani and T. J. Dhilip Kumar, Phys. Chem. Chem. Phys., 2023, 25, 12934 DOI: 10.1039/D3CP00413A

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