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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]
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Database: Engineering Source
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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]
ISSN:03603199
DOI:10.1016/j.ijhydene.2024.06.042