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Updated: Jun 25, 2025
Author Spotlight: Accelerating Discovery in Microporous Material Chemistry
Published on: October 6, 2023
Two-dimensional tetragonal AlOX (X = Cl, Br, or I) monolayers with promising photocatalytic performance:
Yijing Ren1, Xinguo Ma1,2, Gang Yuan1
1School of Science, Hubei University of Technology, Wuhan 430068, China. maxg@hbut.edu.cn.
Abstract:
It is of great significance to search for new two-dimensional materials with excellent photocatalytic water splitting properties. Here, the AlOX (X = Cl, Br, or I) monolayers were constructed to explore their electronic and optical properties as a potential photocatalyst and mechanism of high photocatalytic activity by first principles calculations, for the first time. The results show that the AlOX (X = Cl, Br, or I) monolayers are all dynamically and thermodynamically stable. It is found that the AlOI monolayer exhibits visible optical absorption with a 538 nm absorption band edge, due to its direct band gap of 2.22 eV. Moreover, an appropriate band edge potential ensures its excellent reduction-oxidation (redox) ability. The asymmetry of crystals along different directions results in a noncoplanar HOMO and LUMO as well as an anisotropy effective mass and favors the separation of photogenerated carriers. These findings present the potential of the AlOX (X = Cl, Br, or I) monolayers as photocatalysts.
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