$g-B_{3}C_{2}N_{3}$: A new potential two dimensional metal-free photocatalyst for overall water splitting

TL;DR

This study introduces a new 2D metal-free photocatalyst, $g-B_{3}C_{2}N_{3}$, with promising stability and optical properties for solar water splitting, tunable via biaxial strain to enhance hydrogen fuel production.

Contribution

The paper proposes a novel 2D B-C-N material with potential for efficient, strain-tunable, metal-free photocatalysis for water splitting, supported by comprehensive DFT analysis.

Findings

$g-B_{3}C_{2}N_{3}$ is a stable, direct band gap semiconductor absorbing near UV light.

Biaxial strain reduces the band gap and shifts absorption spectra, enhancing solar photon harvesting.

Strain application allows control over band positions, optimizing redox capabilities for water splitting.

Abstract

In this work, using a hybrid density functional theory (DFT) based calculation, we propose a new two-dimensional (2D) B-C-N material, $g-B_{3}C_{2}N_{3}$, with the promising prospect of metal-free photocatalysis. A comprehensive investigation demonstrates that it is a near ultraviolet (UV) absorbing direct band gap (3.69 eV) semiconductor with robust dynamical and mechanical stability. Estimating the band positions with respect to water oxidation and hydrogen reduction potential levels, we observe that $g-B_{3}C_{2}N_{3}$ monolayer shows the possibility to be used for hydrogen fuel generation through spontaneous solar water splitting, over a broad pH range. Upon biaxial strain application the band gap decreases with increase in tensile strain, leading to a subsequent red shift in absorption spectra, implying enhanced photon harvest under solar irradiation. Furthermore, due to a combined effect of band gap and work function variation, biaxial strain realigns the band positions, allowing one to control the reducing or oxidizing ability as per requirement to attain environmental sustainability.