A high-throughput screening framework identifies Z-scheme MXene heterojunctions approaching 80% solar-to-hydrogen efficiency

Applied Physics Letters 2026

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Authors: Heng Ni, Hegui Liu, Yijun Zhang, Xiaodong Yang, Yang Shen
DOI: 10.1063/5.0339536
Cited by: 1
References: 26

Abstract

In the field of photocatalytic water splitting, Z-scheme heterojunctions exhibit more efficient carrier migration and better photocatalytic performance than single-component materials or Type II heterojunctions. However, their complex design principles have hindered rapid materials discovery. In this work, we constructed 20 800 heterostructures by combining 16 MXene materials with 1300 other two-dimensional (2D) materials. By establishing a high-throughput screening framework based on sequential filtering criteria including staggered band alignment, lattice mismatch (

Fields of Study & Subjects

MXene and MAX Phase Materials 2D Materials and Applications Advanced Photocatalysis Techniques

Publication details

Journal / source
Applied Physics Letters
Publisher
AIP Publishing
Volume
129
Issue
2
Publication date
13 July 2026
Language
EN