Two-Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution...

Area of Science:

• Materials Science
• Physical Chemistry
• Nanotechnology

Background:

• Photocatalysis demands advanced heterojunction materials for efficient energy conversion and environmental remediation under sunlight.
• Two-dimensional van der Waals heterojunctions offer tunable properties for photocatalytic applications.

Purpose of the Study:

• To investigate the structural, electronic, and optical properties of Sc₂CCl₂/MoSe₂ and Sc₂CCl₂/PtSe₂ heterojunctions.
• To assess their potential for photocatalysis, particularly for water splitting.
• To identify stable and efficient materials for sustainable optoelectronic devices.

Main Methods:

• Density-functional theory (DFT) calculations.
• Systematic investigation of geometrical, electronic, and optical properties.
• Bader charge analysis and Gibbs free energy calculations.

Main Results:

• Both Sc₂CCl₂/MoSe₂ and Sc₂CCl₂/PtSe₂ heterojunctions are stable.
• Sc₂CCl₂/PtSe₂ exhibits a suitable band gap (1.49 eV) for water decomposition.
• Sc₂CCl₂/PtSe₂ shows excellent hole mobility, visible light absorption, and thermodynamic feasibility for full water splitting across a range of pH values.

Conclusions:

• Sc₂CCl₂/PtSe₂ is a promising candidate for efficient photocatalytic water splitting.
• The study provides insights into designing stable and efficient 2D van der Waals heterojunctions for sustainable energy applications.
• Developed materials and analyses can lead to more efficient and stable optoelectronic devices.