First-Principles Study of Two-Dimensional Layered MoSi2N4 and WSi2N4 for Photocatalytic Water Splitting

Two-dimensional (2D) materials have attracted increasing interest due to their excellent properties and various applications such as energy storage, sensors, composites and catalysis. Recently, 2D van der Waals (vdW) layered materials, MoSi 2 N 4 and WSi 2 N 4 , have been synthesized successfully by...

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2022-12, Vol.96 (14), p.3283-3289
Main Authors: Liao, Kun, Yi, Xiao-Ai, Li, Yi-Xuan, Huang, Zong-Ji, Deng, Qian-Qian, Gao, Ying-Jun
Format: Article
Language:English
Subjects:
Atomic properties
Chemistry
Chemistry and Materials Science
Conduction bands
Density functional theory
Electromagnetic absorption
Electrons
Energy storage
First principles
Hydrogen production
Layered materials
Magnetochemistry
Mechanochemistry
Optoelectronics
Photocatalysis
Photochemistry
Physical Chemistry
Two dimensional materials
Valence band
Water splitting
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Summary:Two-dimensional (2D) materials have attracted increasing interest due to their excellent properties and various applications such as energy storage, sensors, composites and catalysis. Recently, 2D van der Waals (vdW) layered materials, MoSi 2 N 4 and WSi 2 N 4 , have been synthesized successfully by CVD methods. Here, we have investigated the structure, optoelectronic properties and electron–hole excitation characteristics of two-dimensional MoSi 2 N 4 , MoSi 2 P 4 , and WSi 2 N 4 using first-principles calculations to determine whether they can be applied for photocatalytic hydrolysis. The results showed that replacing N atoms in 2D MoSi 2 N 4 with P atoms could not only reduce the bandgap, but also make the band position more negative, while replacing Mo atoms with W atoms could expand and move the bands towards more positive direction. H + ions can obtain electrons to generate H 2 from the conduction band of WSi 2 N 4 where the conduction band minimum (CBM) and valence band maximum (VBM) is –0.43 and –2.49 eV, respectively. Time-dependent density functional theory is used to explain that the experimentally measured UV–Vis spectra in which visible light absorption is broader and more intense in WSi 2 N 4 than in MoSi 2 N 4 and WSi 2 N 4 is a promising photocatalyst for H 2 generation from water.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024423030159