Optimal Design of Copper-Doped ZnO Heterostructures for Photocatalytic and Photoeletrochemical Performance: A Combined Experimental and DFT Study

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Optimal Design of Copper-Doped ZnO Heterostructures for Photocatalytic and Photoeletrochemical Performance: A Combined Experimental and DFT Study

The Journal of Physical Chemistry Letters. 2026. Vol. 17. No. 17. P. 5099–5107.

Wary R. R., Mahato B., Sharma N., Choudhury S. P., Kazakova E., Ostovari Moghaddam A., Prezhdo O., Vasenko A., Das A.

Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed by PL, EIS, and TRPL analyses. DFT was used to characterize the modified electronic properties of the materials. The optimal sample (ZnO with 3 wt % Cu) exhibited a photocurrent density of 2.05 mA/cm2 at the onset potential of 0.60 V vs Ag/AgCl (1.21 V vs RHE), which is four times superior to that of bare ZnO. As an application, a complete photocatalytic degradation of methylene blue dye was observed by the optimal sample, attributed to synergy between ZnO and CuO, induced by appropriate Cu-doping.

Research target: Chemistry Materials Technologies

Publication based on the results of:

Quantum devices and technologies of the new generation (2025)

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Dikhtievskaya K., Argunov E., Карцев А. И. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 4999–5004

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Added: June 1, 2026

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Oxidation of sulfides by singlet oxygen has been extensively studied, yet the structure-photoactivity relationship of these photosensitizers remains underinvestigated. In the present work the photocatalytic performance of a set of functionalized palladium(II) porphyrinates was comprehensively investigated in the photocatalytic oxidation of sulfides to reveal mutual influence of structural peculiarities onto the photosensitizing properties. The photophysical ...

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Added: May 27, 2026

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Added: May 22, 2026

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Added: May 21, 2026

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