Theoretical Study on Binary Monolayer P₃S-I for Photocatalytic Overall Water Plitting

Area of Science:

• Materials Science
• Chemistry
• Energy

Background:

• Visible light water splitting offers a sustainable energy solution.
• Two-dimensional (2D) materials enhance photocatalytic activity over 3D counterparts.
• Developing efficient 2D photocatalysts is crucial for energy and environmental applications.

Purpose of the Study:

• To propose novel 2D phosphorus sulfides (PxSy) as efficient photocatalysts for water splitting.
• To investigate the electronic and optical properties of these 2D materials using DFT.
• To evaluate their potential for visible-light-driven hydrogen and oxygen evolution.

Main Methods:

• Swarm-intelligence search combined with Density Functional Theory (DFT) calculations.
• Prediction and characterization of novel 2D phosphorus sulfide materials (PxSy).
• Analysis of electronic band structure, band edge positions, carrier mobility, and optical absorption.

Main Results:

• Identified a series of stable 2D phosphorus sulfides (PxSy).
• The P₃S-I monolayer exhibits an optimal bandgap (2.485 eV) and suitable band edge positions for water splitting.
• Achieved high carrier mobility and strong optical absorption (>1×10⁵ cm⁻¹).
• Demonstrated concurrent oxygen and hydrogen evolution reactions at P and S sites, respectively.
• Calculated a high photocatalytic water-splitting efficiency of 17.7% for P₃S-I.

Conclusions:

• The P₃S-I monolayer is a promising 2D material for efficient visible-light-driven water splitting.
• These findings offer theoretical guidance for designing advanced 2D photocatalysts.
• This research contributes to sustainable energy solutions for global energy and environmental challenges.