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Updated: Dec 23, 2025
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Phosphorus-based metal-free Z-scheme 2D van der Waals heterostructures for visible-light photocatalytic water
1School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.
Abstract:
Direct splitting of water over semiconductors under sunlight irradiation would be a promising approach for hydrogen production and solar energy utilization. In this work, BlueP/PN with a 2D van der Waals (vdW) heterostructure is proposed as a novel catalyst for the Z-scheme photocatalytic system. Its electronic structures, optical properties, and combined configuration were systematically evaluated by hybrid density functional theory (DFT) calculations. It was revealed that the 2D vdW heterostructure of BlueP/PN can play an important role in water splitting under visible light irradiation. This predicts a novel design of P-based vdW heterostructures for efficient photocatalysts.
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