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

oleh: Di Gu, Wen Qin, Sumei Hu, Rong Li, Xingyuan Chen, Xiaoma Tao, Yifang Ouyang, Weiling Zhu

Format: Article
Diterbitkan: MDPI AG 2023-03-01

Deskripsi

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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mrow><mo>(</mo><mrow><mn>001</mn></mrow><mo>)</mo></mrow></mrow></semantics></math></inline-formula> surface to the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mrow><mo>(</mo><mrow><mn>00</mn><mover accent="true"><mn>1</mn><mo>¯</mo></mover></mrow><mo>)</mo></mrow></mrow></semantics></math></inline-formula> 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.