Two dimensional ZnO/AlN composites used for photocatalytic water-splitting: a hybrid density functional study

Wang, Guangzhao; Li, Yumo; Zhang, Ling; Chang, Junli; Li, Yadong; Xia, Liangping; Xiao, Shuyuan; Dang, Suihu; Li, Chunxia

doi:10.1039/c9ra06104e

Cited by 14 publications

(6 citation statements)

References 58 publications

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“…A quantum cluster technique for the adsorption of organic molecules/ions may be used for simulation and analysis using density functional theory (DFT) calculations. DFT calculations for organic molecule adsorption on photocatalyst surfaces and some DFT studies on ZnO nanostructures have already been carried out [18][19][20] and different properties have been calculated such as adsorption energies and geometries. However, DFT methods for researching the adsorption of EtBr on ZnO nanorods have not been used till now.…”

Section: Introductionmentioning

confidence: 99%

High aspect ZnO nanorod growth over electrodeposited tubes for photocatalytic degradation of EtBr dye

et al. 2021

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Section: Introductionmentioning

confidence: 99%

High aspect ZnO nanorod growth over electrodeposited tubes for photocatalytic degradation of EtBr dye

et al. 2021

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“…A series of heterostructures, such as C 2 N/InTe, AlN/WS 2 , MoTe 2 /CrS 2 , GaN/Mg(OH) 2 , MoS 2 /CdS, CdS/C 2 N, CdS/ZnSe, BlueP/Mg(OH) 2 , BiNbO 4 /ZnWO 4 , C 60 /g‐C 3 N 4 , SiC/MoS 2 , and GaN/BlueP, exhibit enhanced photocatalytic performance. Especially, some ZnO monolayer‐based heterostructures are ZnO/MoS 2 , ZnO/WS 2 , ZnO/WSe 2 , ZnO/AlN, and N‐ZnO/g‐C 3 N 4 . Shen and coworkers have applied vertical strain to modulate the photocatalytic activity of ZnO/GeC heterostructure, and our previous work reports that biaxial strain can effectively tune the photocatalytic performance for ZnO/GeC heterostructure.…”

Section: Introductionmentioning

confidence: 99%

Rotation Tunable Photocatalytic Properties of ZnO/GaN Heterostructures

Wang

Tang

Geng

et al. 2019

Physica Status Solidi (b)

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Using hybrid density functional calculations, the influence of rotation angles on the photocatalytic performance of 2D ZnO/GaN heterostructures is explored. The results show that the bandgaps and band alignments for ZnO/GaN heterostructures can be tuned by rotation angles. Rotated ZnO/GaN heterostructures are favorable for visible light absorption. Band alignments of different rotated ZnO/GaN heterostructures are severally thermodynamically favorable for spontaneous generation of hydrogen and oxygen with the pH scope of 0–14, 3–14, 2–14, 1–14, 1–14, and 4–14. In addition, the formed built‐in electric field across ZnO/GaN heterostructure interface promotes photogenerated carrier migration and inhibits photogenerated carrier recombination. These factors make rotated ZnO/GaN heterostructures promising for visible light water splitting. The findings pay a new way to design 2D heterostructures used for photocatalytic water splitting.

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“…Calculations based on DFT have an advantage in forecasting the trend and influence of lattice strain on the photocatalytic performance of 2D materials in water splitting [ 87 ]. A few examples include noble metals, 2D transition-metal complexes, heterostructure, and perovskite oxides, indicating that lattice strain has a lot of potential for changing the photocatalytic performance for water splitting [ 89 , 101 , 163 , 164 , 165 , 166 , 167 , 168 , 169 , 170 , 171 , 172 , 173 , 174 , 175 , 176 , 177 , 178 ].…”

Section: Engineering Of 2d Materials For Enhanced Photocatalytic Surf...mentioning

confidence: 99%

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

et al. 2022

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Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve high-yield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties has received much attention in this field. Owing to the recent developments in high-end computation and advanced electronic structure theories, first principles studies offer powerful tools to screen photocatalytic systems reliably and efficiently. This review is organized to highlight the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering of 2D materials for the improvement in photocatalytic overall water-splitting. The advancement in the strategies including (i) single-atom catalysts, (ii) defect engineering, (iii) strain engineering, (iv) Janus structures, (v) type-II heterostructures (vi) Z-scheme heterostructures (vii) multilayer configurations (viii) edge-modification in nanoribbons and (ix) the effect of pH in overall water-splitting are summarized to improve the existing problems for a photocatalytic catalytic reaction such as overcoming large overpotential to trigger the water-splitting reactions without using cocatalysts. This review could serve as a bridge between theoretical and experimental research on next-generation 2D photocatalysts.

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Two dimensional ZnO/AlN composites used for photocatalytic water-splitting: a hybrid density functional study

Abstract: With adapted bandgap for absorbing visible light, suitable band edge positions, and induced electric field inhibiting photoexcited carrier recombination, 2% strained ZnO/AlN composite is a promising water-splitting photocatalyst.

Cited by 14 publications

References 58 publications

High aspect ZnO nanorod growth over electrodeposited tubes for photocatalytic degradation of EtBr dye

High aspect ZnO nanorod growth over electrodeposited tubes for photocatalytic degradation of EtBr dye

Rotation Tunable Photocatalytic Properties of ZnO/GaN Heterostructures

Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective

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