A two-dimensional h-BN/C<sub>2</sub>N heterostructure as a promising metal-free photocatalyst for overall water-splitting

Wang, Guangzhao; Li, Zongfeng; Wu, Weikang; Guo, Hao; Chen, Cong; Yuan, Hongkuan; Yang, Shengyuan A.

doi:10.1039/d0cp03925j

Cited by 49 publications

(41 citation statements)

References 80 publications

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“…Prior investigations with vdWHs, including BP/GaN 31 , ZnO/MoS 2 32 , GaN/GeC 33 , 34 , ZnO/WSe 2 35 , blue phosphorene/g-GaN 36 , graphene/g-C 3 N 4 37 , CdO/CdS 38 , h -BN/C 2 N 39 , ZnO/GeC 40 , and blue phosphorene/MoS 2 41 , have outlined some promising optoelectronic features. These vdWHs demonstrate a highly tunable bandgap, large absorption coefficient, efficient isolation of the carrier, and contingent stacking tunability resulting in improved photocatalytic operations.…”

Section: Introductionmentioning

confidence: 99%

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Islam

Mitul

et al. 2021

Sci Rep

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The photocatalytic characteristics of two-dimensional (2D) GeC-based van der Waals heterobilayers (vdW-HBL) are systematically investigated to determine the amount of hydrogen (H2) fuel generated by water splitting. We propose several vdW-HBL structures consisting of 2D-GeC and 2D-SiC with exceptional and tunable optoelectronic properties. The structures exhibit a negative interlayer binding energy and non-negative phonon frequencies, showing that the structures are dynamically stable. The electronic properties of the HBLs depend on the stacking configuration, where the HBLs exhibit direct bandgap values of 1.978 eV, 2.278 eV, and 2.686 eV. The measured absorption coefficients for the HBLs are over ~ 105 cm−1, surpassing the prevalent conversion efficiency of optoelectronic materials. In the absence of external strain, the absorption coefficient for the HBLs reaches around 1 × 106 cm−1. With applied strain, absorption peaks are increased to ~ 3.5 times greater in value than the unstrained HBLs. Furthermore, the HBLs exhibit dynamically controllable bandgaps via the application of biaxial strain. A decrease in the bandgap occurs for both the HBLs when applied biaxial strain changes from the compressive to tensile strain. For + 4% tensile strain, the structure I become unsuitable for photocatalytic water splitting. However, in the biaxial strain range of − 6% to + 6%, both structure II and structure III have a sufficiently higher kinetic potential for demonstrating photocatalytic water-splitting activity in the region of UV to the visible in the light spectrum. These promising properties obtained for the GeC/SiC vdW heterobilayers suggest an application of the structures could boost H2 fuel production via water splitting.

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Section: Introductionmentioning

confidence: 99%

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Islam

Mitul

et al. 2021

Sci Rep

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“…[32] Furthermore, the interlayer distances for the CNISs are 3.261, 2.805, and 3.048 Å, which are comparable to the values of other vdW layered materials. [3] All of these findings show that the CNIS HSs are vdW HSs. So far, the CNIS HSs have not achieved temporarily in experiment, but the isolated g-C 3 N 4 and the InSe ML have been successfully synthesized.…”

Section: Resultsmentioning

confidence: 87%

“…[1,2] In virtue of entirely green and renewability, photocatalysis, including water spitting and CO x reduction driven by visible light, has attracted wide attention. [3][4][5][6] The phenomenon of water being converted into hydrogen was first observed by Fujishima and Honda in 1972, [7] which opens a new era of photocatalysis. At present, the industrial application of photocatalysis still faces the challenges, such as high carrier recombination ratio, poor quantum yield, and low catalytic activity.…”

Section: Introductionmentioning

confidence: 99%

Rotation Tunable Type‐I/Type‐II Band Alignment and Photocatalytic Performance of g‐C₃N₄/InSe van der Waals Heterostructure

Chang

Zhao

Wang

et al. 2021

Physica Rapid Research Ltrs

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Photocatalysis is a promising way to overcome the current energy crisis and environmental pollution due to its cleanliness and sustainability. Herein, g‐C3N4/InSe (CNIS) heterostructures (HSs) with different rotation angles are constructed to achieve highly efficient photocatalytic water splitting. It is shown that the CNIS HSs can achieve a transition from type‐II to type‐I by switching the rotation angles between 0° and 60°, 120°. The band edges of 0° CNIS are thermodynamically favorable for spontaneous water splitting within the pH scope of 0–5.7. In addition, the bandgap and optical spectra suggest that the 0° CNIS has excellent visible‐light absorption ability, and the presence of a substantial built‐in electric field across the interface induced by charge transfer can be highly beneficial twoard the photoexcited carrier separation. These results pave the way for designing novel 2D water‐splitting photocatalysts.

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“…For example, the type-II heterostructure possesses staggered band alignment, which has ability to separate the photogenerated electrons and holes, revealing a promising application as photocatalyst. It also has been proved by some theoretical and experimental investigations, such as TMDs/BP ( Ren et al, 2019a ), h -BN/C 2 N ( Wang et al, 2020e ), TMDs/Mg(OH) 2 ( Luo et al, 2019 ) etc. The type-I band structure in heterostructure can make the charge transfer from wide band gap materials to narrow band gap materials, which can be pretty reflected in light-emitting devices such as LEDs ( Bellus et al, 2017 ; Ren et al, 2021b ).…”

Section: Introductionmentioning

confidence: 83%

Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

et al. 2021

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Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.

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A two-dimensional h-BN/C₂N heterostructure as a promising metal-free photocatalyst for overall water-splitting

Abstract: The construction of heterostructure (HS) is an effective strategy to modulate the desired properties of two-dimensional (2D) materials and to extend their applications. In this paper, based on the density...

Cited by 49 publications

References 80 publications

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Rotation Tunable Type‐I/Type‐II Band Alignment and Photocatalytic Performance of g‐C₃N₄/InSe van der Waals Heterostructure

Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

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A two-dimensional h-BN/C2N heterostructure as a promising metal-free photocatalyst for overall water-splitting

Abstract: The construction of heterostructure (HS) is an effective strategy to modulate the desired properties of two-dimensional (2D) materials and to extend their applications. In this paper, based on the density...

Cited by 49 publications

References 80 publications

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Superior tunable photocatalytic properties for water splitting in two dimensional GeC/SiC van der Waals heterobilayers

Rotation Tunable Type‐I/Type‐II Band Alignment and Photocatalytic Performance of g‐C3N4/InSe van der Waals Heterostructure

Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

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A two-dimensional h-BN/C₂N heterostructure as a promising metal-free photocatalyst for overall water-splitting

Rotation Tunable Type‐I/Type‐II Band Alignment and Photocatalytic Performance of g‐C₃N₄/InSe van der Waals Heterostructure