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Two-Dimensional Direct Z-Scheme Heterojunction Photocatalysts for Highly Efficient Energy Conversion and Chemical

Shiyan Wang¹, Weiyao Hao¹, Zihang Liu¹

¹College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), State Key Laboratory of Flexible Electronics, Nanjing University of Posts and Telecommunications, Nanjing 210023, China.

|December 22, 2025

Summary

Two-dimensional (2D) direct Z-scheme heterojunctions offer enhanced photocatalysis for energy and environmental solutions. They overcome limitations of traditional heterojunctions, enabling efficient solar energy conversion and green synthesis.

Keywords:

built-in electric field first-principles calculations high-throughput computing machine learning nonadiabatic molecular dynamics photocatalysts redox reaction two-dimensional direct Z-scheme heterojunction van der Waals heterostructure

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Area of Science:

Materials Science
Photocatalysis
Renewable Energy

Background:

Single semiconductor photocatalysts have limitations in light absorption and redox ability.
Heterojunctions improve photocatalytic performance, but traditional types (Type-I, II, III) have drawbacks like reduced redox ability and poor charge separation.
Two-dimensional (2D) direct Z-scheme heterojunctions emerge as a superior alternative.

Purpose of the Study:

To systematically review the advantages and development trends of 2D direct Z-scheme heterojunctions.
To elucidate their core mechanisms, applications, and construction strategies.
To explore advanced simulation and computational methods for material design.

Main Methods:

Bibliometric analysis and literature review.
Detailed elaboration of core mechanisms and reaction potentials.
Discussion of applications in H2 production, CO2 reduction, N2 fixation, and H2O2 synthesis.
Exploration of nonadiabatic molecular dynamics simulations and machine learning integration.

Main Results:

2D direct Z-scheme heterojunctions effectively overcome limitations of traditional heterojunctions.
They achieve efficient carrier separation and strong redox ability via built-in electric fields.
Demonstrated potential in key photocatalytic applications including H2 production and CO2 reduction.

Conclusions:

2D direct Z-scheme heterojunctions represent a promising strategy for efficient solar energy conversion and green synthesis.
Further research should focus on addressing current challenges and exploring advanced computational tools.
This review provides a framework for future research and practical applications.