Phys. Chem. Chem. Phys.
 2025
DOI: 10.1039/d4cp03640a
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First-principles investigation of the photocatalytic properties of two-dimensional CdO/ZrSSe heterojunctions

Deming Ma,
Xiaohan Hui,
Xiaoyu Yang
et al.

Abstract: CdO/ZrSSe heterojunctions, designed via first-principles calculations, show enhanced photocatalytic hydrogen production with strain-tunable band structures, high carrier mobility, and Z-scheme mechanisms.

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