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Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production

This research unravels the photocatalytic properties of a 2D ZnO/SiC van der Waals hetero-bilayer for potential water-splitting applications by first-principles calculations. Four unique stacking patterns are considered in studying the electronic and optical properties in the presence and absence of...

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Autores principales: Islam, Md. Rasidul, Hasan Khan, Md. Sakib, Hasan Mojumder, Md. Rayid, Ahmad, Sohail
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9832986/
https://www.ncbi.nlm.nih.gov/pubmed/36712623
http://dx.doi.org/10.1039/d2ra07365j
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author Islam, Md. Rasidul
Hasan Khan, Md. Sakib
Hasan Mojumder, Md. Rayid
Ahmad, Sohail
author_facet Islam, Md. Rasidul
Hasan Khan, Md. Sakib
Hasan Mojumder, Md. Rayid
Ahmad, Sohail
author_sort Islam, Md. Rasidul
collection PubMed
description This research unravels the photocatalytic properties of a 2D ZnO/SiC van der Waals hetero-bilayer for potential water-splitting applications by first-principles calculations. Four unique stacking patterns are considered in studying the electronic and optical properties in the presence and absence of biaxial external strain. For pattern-I and II, large negative binding energy and positive phonon frequencies are observed, denoting chemical and mechanical stabilities. Under the HSE-06 pseudo potential, the calculated bandgap value for pattern-I and II reaches 2.86 eV and 2.74 eV, respectively. 2D ZnO/SiC shows a high absorption coefficient (∼10(5) cm(−1)). The absorption peak under biaxial strain could reach ∼3.5 times the peak observed under unstrained conditions. Under strain, a shift from compressive to tensile biaxial strain (−6% to 6%) results in a bandgap decrease from 3.18 eV to 2.52 eV and 3.09 eV to 2.43 eV, for pattern-I and II, respectively. The observed strain-driven kinetic overpotential for 2D ZnO/SiC pattern-I and II easily engenders photocatalytic redox reactions. The excellent mechanical durability and strain-driven large kinetic overpotential suggest 2D ZnO/SiC heterobilayers as a prospective material for water-splitting H(2)-fuel production.
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spelling pubmed-98329862023-01-26 Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production Islam, Md. Rasidul Hasan Khan, Md. Sakib Hasan Mojumder, Md. Rayid Ahmad, Sohail RSC Adv Chemistry This research unravels the photocatalytic properties of a 2D ZnO/SiC van der Waals hetero-bilayer for potential water-splitting applications by first-principles calculations. Four unique stacking patterns are considered in studying the electronic and optical properties in the presence and absence of biaxial external strain. For pattern-I and II, large negative binding energy and positive phonon frequencies are observed, denoting chemical and mechanical stabilities. Under the HSE-06 pseudo potential, the calculated bandgap value for pattern-I and II reaches 2.86 eV and 2.74 eV, respectively. 2D ZnO/SiC shows a high absorption coefficient (∼10(5) cm(−1)). The absorption peak under biaxial strain could reach ∼3.5 times the peak observed under unstrained conditions. Under strain, a shift from compressive to tensile biaxial strain (−6% to 6%) results in a bandgap decrease from 3.18 eV to 2.52 eV and 3.09 eV to 2.43 eV, for pattern-I and II, respectively. The observed strain-driven kinetic overpotential for 2D ZnO/SiC pattern-I and II easily engenders photocatalytic redox reactions. The excellent mechanical durability and strain-driven large kinetic overpotential suggest 2D ZnO/SiC heterobilayers as a prospective material for water-splitting H(2)-fuel production. The Royal Society of Chemistry 2023-01-11 /pmc/articles/PMC9832986/ /pubmed/36712623 http://dx.doi.org/10.1039/d2ra07365j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Islam, Md. Rasidul
Hasan Khan, Md. Sakib
Hasan Mojumder, Md. Rayid
Ahmad, Sohail
Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production
title Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production
title_full Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production
title_fullStr Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production
title_full_unstemmed Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production
title_short Excellent photocatalytic properties in 2D ZnO/SiC van der Waals hetero-bilayers: water-splitting H(2)-fuel production
title_sort excellent photocatalytic properties in 2d zno/sic van der waals hetero-bilayers: water-splitting h(2)-fuel production
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9832986/
https://www.ncbi.nlm.nih.gov/pubmed/36712623
http://dx.doi.org/10.1039/d2ra07365j
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