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

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.

Automated summary

In this study, first principle calculations were used to investigate the stability and photocatalytic properties of a two-dimensional polar monolayer SiTe as a potential catalyst for water-splitting. The results showed that the polar monolayer SiTe has an indirect band gap of 2.41 eV, a polarization electric field, a wide absorption region, and suitable band alignment for photocatalytic water-splitting. It was also found that strain engineering, particularly compressive strain in the range of 1% to 3%, can enhance the photocatalytic activity of the polar monolayer SiTe. Overall, the findings suggest that the polar monolayer SiTe has the potential to be a promising catalyst for visible light photocatalytic water-splitting.