The SWSe-BP vdW Heterostructure as a Promising Photocatalyst for Water Splitting with Power Conversion Efficiency of...

Area of Science:

• Materials Science
• Renewable Energy
• Nanotechnology

Background:

• Photocatalytic water splitting is crucial for sustainable hydrogen fuel production.
• Developing efficient photocatalysts remains a significant challenge.
• Two-dimensional (2D) van der Waals (vdW) heterostructures offer enhanced properties over bulk materials.

Purpose of the Study:

• To design and investigate novel 2D vdW heterostructures for photocatalytic water splitting.
• To evaluate the stability, electronic, and optical properties of these heterostructures.
• To assess their potential for efficient solar hydrogen generation.

Main Methods:

• First-principles calculations were employed to design and analyze the heterostructures.
• Thermodynamic stability at room temperature was assessed.
• Electronic band structures, band alignments, and optical absorption spectra were computed.
• Band edge positions relative to water redox potentials were determined.

Main Results:

• Two stable 2D vdW heterostructures, SWSe-BP and SeWS-BP, were designed.
• The SWSe-BP heterostructure exhibits type-II band alignment, a moderate bandgap, and suitable band edge positions for water splitting.
• Strong optical absorption and excellent power conversion efficiency (PCE) were predicted for SWSe-BP.
• A PCE of approximately 19.4% was achieved under 3% biaxial tensile strain.

Conclusions:

• The SWSe-BP vdW heterostructure is a promising candidate for efficient photocatalytic water splitting.
• Its robust stability, favorable electronic and optical properties contribute to its potential.
• Strain engineering can further enhance its performance for solar hydrogen production.