Rotation Tunable Photocatalytic Properties of ZnO/GaN Heterostructures

Wang, Guangzhao; Tang, Wenyi; Geng, Lin; Li, Yang; Wang, Biao; Chang, Junli; Yuan, Hongkuan

doi:10.1002/pssb.201900663

Cited by 13 publications

(13 citation statements)

References 61 publications

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“…The emergence of vdWHs in the 2D field offers a new way to combine different monolayers for novel electronic, optoelectronic, and photocatalytic applications. 36,37 Some vdWHs based on MXene, AlN, and GaN like MoS 2 /MXene, 38 TiO 2 /Mxenes, 39 MXene/graphene, 40 TMDCs/MXenes, 41 SiS/MXenes, 42 BSe/MXenes, 43 AlGaN/GaN, 44 MoSe 2 /GaN, 45 AlN/GaN, 46 WS 2 /GaN, 47 ZnO/GaN, 48 graphene/AlN, 49 BP/AlN, 50 and AlN/InSe, 51 have already been fabricated for practical device applications. Electronic structure, optical properties and overall water splitting performance of GaN/Hf 2 CO 2 and AlN/Hf 2 CO 2 vdWHs have been investigated in ref.…”

Section: Introductionmentioning

confidence: 99%

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

et al. 2023

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Section: Introductionmentioning

confidence: 99%

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

et al. 2023

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“…The AB configuration exhibits the highest stability, with a binding energy of −54 meV Å −2 , which is consistent with the conclusion from interlayer the distance and previous calculation. [ 63 ] In addition, the value of E b also proves the van der Waals interaction between the GaN and ZnO layers. [ 64 ] It is worth mentioning that, incommensurate heterobilayers with small lattice mismatch can lead to interesting moiré superlattices, [ 45,65 ] and show highly tunable SHG in the twistable vdW systems.…”

Section: Resultsmentioning

confidence: 99%

Robust Type‐II Band Alignment and Stacking‐Controlling Second Harmonic Generation in GaN/ZnO vdW Heterostructure

Zhang,

Qiu,

Zhao

et al. 2023

Laser & Photonics Reviews

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Most traditional 2D materials have small bandgaps, resulting in low laser damage thresholds and limiting their applications in the ultraviolet region. Recently experimentally synthesized 2D GaN and ZnO can be such candidates due to their wide bandgaps, high charge mobilities, and optical transparency. Here, the van der Waals heterostructure GaN/ZnO is predicted that can exhibit both wide bandgap and strong second harmonic generation (SHG) response by compelling simulations. The results show the heterostructure always exhibits type‐II band alignment under all probable stacking configurations. The out‐of‐plane SHG coefficients are up to 90 pm V−1 at 400 nm, comparable to those of MoS2 and MoSe2 and higher than most 3D crystals. Interestingly, the positions are enhanced with localized, symmetric, and stacking‐dependent features in the Brillouin zone. This peculiar momentum space behavior is originated from the relative strength of two distinct mechanisms contributing to the second‐order nonlinear optical (NLO) response, that is, a purely interband transition part and a mixed interband‐intraband contribution. Thus, this study proposes that GaN/ZnO heterostructure may be an efficient and high laser damage thresholds (LDTs) NLO material and an interesting platform for studying NLO optical properties.

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“…[15], [19], [28], [34]. This mismatch value is also in the allowable value (below 5%) of the vdW stacking, suggesting the possibility of stacking.…”

Section: A Structural Propertiesmentioning

confidence: 90%

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

Khan

Islam

et al. 2021

IEEE Access

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Novel two-dimensional (2D) PtO2/GaN van der Waals (vdW) hetero-bilayers (HBL) are studied here for photocatalytic water splitting (PWS) application under first-principles density functional theory (DFT). We proposed six HBLs due to the atomic orientational variations and two of them are found dynamically stable confirmed by phonon dispersion curves. The two stable HBLs, HBL1, and HBL6 also show negative binding energy depicted by the interlayer distance-dependent binding energy curves. Among them, HBL1 has the lowest binding energy, suggesting the exothermic practicability of the material. Electronically both materials show a visible ranged indirect bandgap of ~2.65 (2.69) eV for HBL 1 (HBL6), lowered by ~2 times compared to their intrinsic constituents (2D PtO2, 2D GaN). The bandgaps also have type-II band orientation, which is highly required for efficient spatial carrier separation in photocatalytic water splitting (PWS) applications. The optical properties of the HBLs were also calculated, and it's found that the HBLs have ~2×10 5 cm -1 of perovskite material-like absorption coefficient in the visible spectrum, a key requirement for efficient photocatalysis. Reflectivity is as low as ~7 % in the visible spectrum, suggesting the low-loss nature of the materials. Photocatalytic band-edges with type-II band alignments show sufficient kinetic overpotential for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in both HBLs, suggesting effective water-splitting capacity. Moreover, we have explored the biaxial strain-induced tunability of the electronic bandgap, absorption coefficients, and photocatalytic band edges. They all found responsive due to homogeneous biaxial strain and show bandgap-lowering, absorption coefficient visible shifting, and band-edges tuning from compressive to tensile strains in the -6 % to +6% range. These studies suggest that the novel PtO2/GaN vdW layered material can be a probable efficient material for visible-lightdriven photocatalytic water-splitting technology.INDEX TERMS 2D PtO2/GaN, hetero-bilayer, Van der Waals (vdW) concept, first-principles density functional theory (DFT), optoelectronic property, photocatalytic water splitting.

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Rotation Tunable Photocatalytic Properties of ZnO/GaN Heterostructures

Cited by 13 publications

References 61 publications

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Robust Type‐II Band Alignment and Stacking‐Controlling Second Harmonic Generation in GaN/ZnO vdW Heterostructure

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

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Rotation Tunable Photocatalytic Properties of ZnO/GaN Heterostructures

Cited by 13 publications

References 61 publications

Revealing the electronic, optical and photocatalytic properties of PN-M2CO2 (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Revealing the electronic, optical and photocatalytic properties of PN-M2CO2 (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Robust Type‐II Band Alignment and Stacking‐Controlling Second Harmonic Generation in GaN/ZnO vdW Heterostructure

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

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Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures