Mechanism of the two-dimensional WSeTe/Zr2CO2 direct Z-scheme van der Waals heterojunction as a photocatalyst for water splitting.
Phys Chem Chem Phys
; 24(35): 21030-21039, 2022 Sep 14.
Article
em En
| MEDLINE
| ID: mdl-36000569
ABSTRACT
The direct Z-scheme van der Waals (vdW) heterojunctions based on biomimetic artificial photosynthesis are a promising strategy for enhancing photocatalytic activity. Therefore, the search for superior direct Z-scheme photocatalysts is an urgent task. Herein, we predicted the WSeTe/Zr2CO2 heterostructure as a potential direct Z-scheme photocatalyst based on density functional theory (DFT). The bands of the WSeTe/Zr2CO2 heterojunction follow a typical Type-II arrangement, where the interlayer band gap is smaller than that of the individual molecular layers, and staggered alignment of the large band-edge creates conditions that allow for a direct Z-scheme. The position of the Fermi energy levels of the two monolayers determines the formation of the built-in electric field pointing from WSeTe to Zr2CO2, promoting the desired interlayer electron-hole (e--h+) recombination and suppressing the undesired carrier recombination. Finally, in-plane biaxial strain can effectively modulate the optoelectronic properties of the catalyst, while compressive strain has a more pronounced effect on the overpotential driving force of the material. Therefore, the WSeTe/Zr2CO2 heterojunction is an effective new photocatalyst satisfying the direct Z-scheme charge transfer mechanism with its specific application.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
China
País de publicação:
ENGLAND
/
ESCOCIA
/
GB
/
GREAT BRITAIN
/
INGLATERRA
/
REINO UNIDO
/
SCOTLAND
/
UK
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UNITED KINGDOM