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Electronic structure and photocatalytic performance of Janus MoSSe/Ga2SSe van der Waals heterostructures.

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Title: Electronic structure and photocatalytic performance of Janus MoSSe/Ga2SSe van der Waals heterostructures.
Authors: Yang, Fan1 (AUTHOR) fan.yang.1@etu.univ-amu.fr, Boulet, Pascal1 (AUTHOR) pascal.boulet@univ-amu.fr, Record, Marie-Christine1 (AUTHOR) m-c.record@univ-amu.fr
Source: International Journal of Hydrogen Energy. Jul2024, Vol. 73, p536-546. 11p.
Subjects: Heterostructures, Electric potential, Absorption coefficients, Charge transfer, Charge carriers, Electronic structure
Abstract: Recently, transition metal dichalcogenide photocatalysts have been substantially explored as efficient catalysts for water splitting. This paper systematically investigates the electronic structure and related properties of four, hitherto uninvestigated, Janus MoSSe/Ga 2 SSe vdW heterostructures using first-principles calculations. The results indicate that two out of the four heterostructures exhibit a type-II energy band arrangement, which facilitates the effective separation of electron-hole pairs in space. Additionally, the electrostatic potential, charge density difference and Bader charges analyses indicate that charge transfer in the interfacial region creates a built-in electric field that effectively inhibits electron and hole complexation, and that one out of the four heterostructures corresponds to a direct Z-scheme heterojunction. The optical absorption coefficients show that the MoSSe/Ga 2 SSe vdW heterostructures have a broad absorption range from visible to ultraviolet. These findings suggest that the Janus SMoSe/SGa 2 Se and SMoSe/SeGa 2 S vdW heterostructures could be suitable for photocatalytic water decomposition. The SMoSe/SGa 2 Se and SMoSe/SeGa 2 S vdW heterostructures have high corrected solar-to-hydrogen (STH) efficiency of 11.84% and 10.13%, respectively. [Display omitted] • Two Janus MoSSe/Ga 2 SSe vdW heterostructures are found type-II heterojunctions. • One of the type-II heterojunctions is a candidate as direct Z-scheme photocatalyst. • The built-in electric field can promote the separation of charge carriers. • Heterostructures band positioning are suitable for water splitting. • The heterostructures exhibit a broad absorption range from visible to ultraviolet. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Hydrogen Energy is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: Electronic structure and photocatalytic performance of Janus MoSSe/Ga2SSe van der Waals heterostructures.
– Name: Author
  Label: Authors
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  Data: <searchLink fieldCode="AR" term="%22Yang%2C+Fan%22">Yang, Fan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> fan.yang.1@etu.univ-amu.fr</i><br /><searchLink fieldCode="AR" term="%22Boulet%2C+Pascal%22">Boulet, Pascal</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> pascal.boulet@univ-amu.fr</i><br /><searchLink fieldCode="AR" term="%22Record%2C+Marie-Christine%22">Record, Marie-Christine</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> m-c.record@univ-amu.fr</i>
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Hydrogen+Energy%22">International Journal of Hydrogen Energy</searchLink>. Jul2024, Vol. 73, p536-546. 11p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Heterostructures%22">Heterostructures</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+potential%22">Electric potential</searchLink><br /><searchLink fieldCode="DE" term="%22Absorption+coefficients%22">Absorption coefficients</searchLink><br /><searchLink fieldCode="DE" term="%22Charge+transfer%22">Charge transfer</searchLink><br /><searchLink fieldCode="DE" term="%22Charge+carriers%22">Charge carriers</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Recently, transition metal dichalcogenide photocatalysts have been substantially explored as efficient catalysts for water splitting. This paper systematically investigates the electronic structure and related properties of four, hitherto uninvestigated, Janus MoSSe/Ga 2 SSe vdW heterostructures using first-principles calculations. The results indicate that two out of the four heterostructures exhibit a type-II energy band arrangement, which facilitates the effective separation of electron-hole pairs in space. Additionally, the electrostatic potential, charge density difference and Bader charges analyses indicate that charge transfer in the interfacial region creates a built-in electric field that effectively inhibits electron and hole complexation, and that one out of the four heterostructures corresponds to a direct Z-scheme heterojunction. The optical absorption coefficients show that the MoSSe/Ga 2 SSe vdW heterostructures have a broad absorption range from visible to ultraviolet. These findings suggest that the Janus SMoSe/SGa 2 Se and SMoSe/SeGa 2 S vdW heterostructures could be suitable for photocatalytic water decomposition. The SMoSe/SGa 2 Se and SMoSe/SeGa 2 S vdW heterostructures have high corrected solar-to-hydrogen (STH) efficiency of 11.84% and 10.13%, respectively. [Display omitted] • Two Janus MoSSe/Ga 2 SSe vdW heterostructures are found type-II heterojunctions. • One of the type-II heterojunctions is a candidate as direct Z-scheme photocatalyst. • The built-in electric field can promote the separation of charge carriers. • Heterostructures band positioning are suitable for water splitting. • The heterostructures exhibit a broad absorption range from visible to ultraviolet. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Hydrogen Energy is the property of Pergamon Press - An Imprint of Elsevier Science and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.ijhydene.2024.06.042
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 11
        StartPage: 536
    Subjects:
      – SubjectFull: Heterostructures
        Type: general
      – SubjectFull: Electric potential
        Type: general
      – SubjectFull: Absorption coefficients
        Type: general
      – SubjectFull: Charge transfer
        Type: general
      – SubjectFull: Charge carriers
        Type: general
      – SubjectFull: Electronic structure
        Type: general
    Titles:
      – TitleFull: Electronic structure and photocatalytic performance of Janus MoSSe/Ga2SSe van der Waals heterostructures.
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            NameFull: Yang, Fan
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          Name:
            NameFull: Boulet, Pascal
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            NameFull: Record, Marie-Christine
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          Dates:
            – D: 04
              M: 07
              Text: Jul2024
              Type: published
              Y: 2024
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              Value: 73
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            – TitleFull: International Journal of Hydrogen Energy
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