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Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure

The combination of zinc oxide (ZnO) and transition metal dichalcogenide (TMD) nanoparticles has higher photocatalytic efficiency and field emission performance than TMDs or ZnO, as well as significantly higher water cracking photocatalytic activity. By first-principles calculation, we investigated t...

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Autores principales: Guan, Yujun, Yao, Hui, Zhan, Huahan, Wang, Hao, Zhou, Yinghui, Kang, Junyong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697725/
https://www.ncbi.nlm.nih.gov/pubmed/35423906
http://dx.doi.org/10.1039/d1ra01877a
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author Guan, Yujun
Yao, Hui
Zhan, Huahan
Wang, Hao
Zhou, Yinghui
Kang, Junyong
author_facet Guan, Yujun
Yao, Hui
Zhan, Huahan
Wang, Hao
Zhou, Yinghui
Kang, Junyong
author_sort Guan, Yujun
collection PubMed
description The combination of zinc oxide (ZnO) and transition metal dichalcogenide (TMD) nanoparticles has higher photocatalytic efficiency and field emission performance than TMDs or ZnO, as well as significantly higher water cracking photocatalytic activity. By first-principles calculation, we investigated the structural and optoelectronic properties of the two-dimensional (2D) WS(2)/ZnO van der Waals (vdWs) heterostructure, and the regulation effect of biaxial strain. It is revealed that the conduction-band minimum (CBM) is lower than the reduction potential of water (EH(+)(/H2) ≈ −4.44 eV), and the valence-band maximum (VBM) is lower than the oxidation potential (E(O2/H2O) ≈ −5.67 eV), thus the heterostructure is a good oxidant in the water decomposition process, but cannot match the requirements for water reduction. By applying a −2% biaxial strain, the CBM is elevated to a position higher than the reduction potential of water, then the 2D vdWs WS(2)/ZnO heterostructure becomes a good material for the application of water reduction and other photovoltaic and photocatalytic devices.
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spelling pubmed-86977252022-04-13 Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure Guan, Yujun Yao, Hui Zhan, Huahan Wang, Hao Zhou, Yinghui Kang, Junyong RSC Adv Chemistry The combination of zinc oxide (ZnO) and transition metal dichalcogenide (TMD) nanoparticles has higher photocatalytic efficiency and field emission performance than TMDs or ZnO, as well as significantly higher water cracking photocatalytic activity. By first-principles calculation, we investigated the structural and optoelectronic properties of the two-dimensional (2D) WS(2)/ZnO van der Waals (vdWs) heterostructure, and the regulation effect of biaxial strain. It is revealed that the conduction-band minimum (CBM) is lower than the reduction potential of water (EH(+)(/H2) ≈ −4.44 eV), and the valence-band maximum (VBM) is lower than the oxidation potential (E(O2/H2O) ≈ −5.67 eV), thus the heterostructure is a good oxidant in the water decomposition process, but cannot match the requirements for water reduction. By applying a −2% biaxial strain, the CBM is elevated to a position higher than the reduction potential of water, then the 2D vdWs WS(2)/ZnO heterostructure becomes a good material for the application of water reduction and other photovoltaic and photocatalytic devices. The Royal Society of Chemistry 2021-04-15 /pmc/articles/PMC8697725/ /pubmed/35423906 http://dx.doi.org/10.1039/d1ra01877a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Guan, Yujun
Yao, Hui
Zhan, Huahan
Wang, Hao
Zhou, Yinghui
Kang, Junyong
Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure
title Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure
title_full Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure
title_fullStr Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure
title_full_unstemmed Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure
title_short Optoelectronic properties and strain regulation of the 2D WS(2)/ZnO van der Waals heterostructure
title_sort optoelectronic properties and strain regulation of the 2d ws(2)/zno van der waals heterostructure
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8697725/
https://www.ncbi.nlm.nih.gov/pubmed/35423906
http://dx.doi.org/10.1039/d1ra01877a
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