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MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts

Two-dimensional (2D) materials, viz. transition metal dichalcogenides (TMD) and transition metal oxides (TMO), offer a platform that allows the creation of heterostructures with a variety of properties. The optoelectronic industry has observed an upheaval in the research arena of MoS(2) based van de...

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Autores principales: Singh, Arunima, Jain, Manjari, Bhattacharya, Saswata
Formato: Online Artículo Texto
Lenguaje:English
Publicado: RSC 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9417246/
https://www.ncbi.nlm.nih.gov/pubmed/36134195
http://dx.doi.org/10.1039/d1na00154j
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author Singh, Arunima
Jain, Manjari
Bhattacharya, Saswata
author_facet Singh, Arunima
Jain, Manjari
Bhattacharya, Saswata
author_sort Singh, Arunima
collection PubMed
description Two-dimensional (2D) materials, viz. transition metal dichalcogenides (TMD) and transition metal oxides (TMO), offer a platform that allows the creation of heterostructures with a variety of properties. The optoelectronic industry has observed an upheaval in the research arena of MoS(2) based van der Waals (vdW) heterostructures (HTSs) and Janus structures. Therefore, interest towards these structures is backed by the ability to select their electronic and optical properties. The present study investigates the photocatalytic abilites of bilayer, MoS(2) and Janus (MoSSe) based vdW HTSs, viz. MoS(2)/TMO, MoS(2)/TMD, MoSSe/TMO and MoSSe/TMD, by a first-principles based approach under the framework of (hybrid) density functional theory (DFT) and many body perturbation theory (GW approximation). We have considered HfS(2), ZrS(2), TiS(2) and WS(2), and HfO(2), T-SnO(2) and T-PtO(2) from the families of TMDs and TMOs, respectively. The photocatalytic properties of these vdW HTSs are thoroughly investigated and compared with their respective individual monolayers by visualizing their band edge alignments, electron–hole recombination and optical properties. Strikingly, we observe that, despite most of the individual monolayers not performing optimally as photocatalysts, type II band edge alignment is noticed in vdW HTSs and they appear to be efficient photocatalysts via the Z-scheme. Moreover, these vdW HTSs have also shown promising optical responses in the visible region. Finally, electron–hole recombination, H(2)O adsorption and hydrogen evolution reaction (HER) results establish that MoSSe/HfS(2), MoSSe/TiS(2), MoS(2)/T-SnO(2) and MoSSe/ZrS(2) are probable highly efficient Z-scheme photocatalysts.
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spelling pubmed-94172462022-09-20 MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts Singh, Arunima Jain, Manjari Bhattacharya, Saswata Nanoscale Adv Chemistry Two-dimensional (2D) materials, viz. transition metal dichalcogenides (TMD) and transition metal oxides (TMO), offer a platform that allows the creation of heterostructures with a variety of properties. The optoelectronic industry has observed an upheaval in the research arena of MoS(2) based van der Waals (vdW) heterostructures (HTSs) and Janus structures. Therefore, interest towards these structures is backed by the ability to select their electronic and optical properties. The present study investigates the photocatalytic abilites of bilayer, MoS(2) and Janus (MoSSe) based vdW HTSs, viz. MoS(2)/TMO, MoS(2)/TMD, MoSSe/TMO and MoSSe/TMD, by a first-principles based approach under the framework of (hybrid) density functional theory (DFT) and many body perturbation theory (GW approximation). We have considered HfS(2), ZrS(2), TiS(2) and WS(2), and HfO(2), T-SnO(2) and T-PtO(2) from the families of TMDs and TMOs, respectively. The photocatalytic properties of these vdW HTSs are thoroughly investigated and compared with their respective individual monolayers by visualizing their band edge alignments, electron–hole recombination and optical properties. Strikingly, we observe that, despite most of the individual monolayers not performing optimally as photocatalysts, type II band edge alignment is noticed in vdW HTSs and they appear to be efficient photocatalysts via the Z-scheme. Moreover, these vdW HTSs have also shown promising optical responses in the visible region. Finally, electron–hole recombination, H(2)O adsorption and hydrogen evolution reaction (HER) results establish that MoSSe/HfS(2), MoSSe/TiS(2), MoS(2)/T-SnO(2) and MoSSe/ZrS(2) are probable highly efficient Z-scheme photocatalysts. RSC 2021-03-18 /pmc/articles/PMC9417246/ /pubmed/36134195 http://dx.doi.org/10.1039/d1na00154j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Singh, Arunima
Jain, Manjari
Bhattacharya, Saswata
MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
title MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
title_full MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
title_fullStr MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
title_full_unstemmed MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
title_short MoS(2) and Janus (MoSSe) based 2D van der Waals heterostructures: emerging direct Z-scheme photocatalysts
title_sort mos(2) and janus (mosse) based 2d van der waals heterostructures: emerging direct z-scheme photocatalysts
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9417246/
https://www.ncbi.nlm.nih.gov/pubmed/36134195
http://dx.doi.org/10.1039/d1na00154j
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AT jainmanjari mos2andjanusmossebased2dvanderwaalsheterostructuresemergingdirectzschemephotocatalysts
AT bhattacharyasaswata mos2andjanusmossebased2dvanderwaalsheterostructuresemergingdirectzschemephotocatalysts