Enhanced Photocatalytic Activity of Two-Dimensional Polar Monolayer SiTe for Water-Splitting via Strain Engineering

被引：4

作者：

Gu, Di ^{[1
]}

Qin, Wen ^{[1
]}

Hu, Sumei ^{[1
]}

Li, Rong ^{[1
]}

Chen, Xingyuan ^{[1
]}

Tao, Xiaoma ^{[2
]}

Ouyang, Yifang ^{[2
]}

Zhu, Weiling ^{[1
]}

机构：

[1] Guangdong Univ Petrochem Technol, Sch Sci, Dept Phys, Maoming 525000, Peoples R China

[2] Guangxi Univ, Sch Phys Sci & Technol, Nanning 530004, Peoples R China

来源：

MOLECULES | 2023年 / 28卷 / 07期

基金：

中国国家自然科学基金;

关键词：

polar monolayer SiTe; photocatalytic water-splitting; strain engineering; first principle calculations; HYDROGEN-PRODUCTION; HETEROJUNCTION;

D O I：

10.3390/molecules28072971

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A two-dimensional (2D) polar monolayer with a polarization electric field can be used as a potential photocatalyst. In this work, first principle calculations were used to investigate the stability and photocatalytic properties of 2D polar monolayer SiTe as a potential promising catalyst in water-splitting. Our results show that the 2D polar monolayer SiTe possesses an indirect band gap of 2.41 eV, a polarization electric field from the (001) surface to the (00 (1) over bar) surface, a wide absorption region, and a suitable band alignment for photocatalytic water-splitting. We also discovered that the photocatalytic activity of 2D polar monolayer SiTe could be effectively tuned through strain engineering. Additionally, strain engineering, particularly compressive strain in the range from 1% to 3%, can enhance the photocatalytic activity of 2D polar monolayer SiTe. Overall, our findings suggest that 2D polar monolayer SiTe has the potential to be a promising catalyst for photocatalytic water-splitting using visible light.

引用

页数：12

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