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Mechanism of the two-dimensional WSeTe/Zr2CO2 direct Z-scheme van der Waals heterojunction as a photocatalyst for water splitting.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 9/21/2022, Vol. 24 Issue 35, p21030-21039, 10p
- Publication Year :
- 2022
-
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/Zr<subscript>2</subscript>CO<subscript>2</subscript> heterostructure as a potential direct Z-scheme photocatalyst based on density functional theory (DFT). The bands of the WSeTe/Zr<subscript>2</subscript>CO<subscript>2</subscript> 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 Zr<subscript>2</subscript>CO<subscript>2</subscript>, promoting the desired interlayer electron–hole (e<superscript>−</superscript>–h<superscript>+</superscript>) 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/Zr<subscript>2</subscript>CO<subscript>2</subscript> heterojunction is an effective new photocatalyst satisfying the direct Z-scheme charge transfer mechanism with its specific application. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 24
- Issue :
- 35
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 159099109
- Full Text :
- https://doi.org/10.1039/d2cp02999e