Two-Dimensional Ti2CO2/CrSSe Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting

Cao, Jiameng; Zhang, Xianbin; Zhao, Shihan; Ma, Haohao; Lu, Xiaoyue

doi:10.1007/s10562-021-03842-y

Cited by 7 publications

(2 citation statements)

References 40 publications

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“…The contribution weights of SnC and HfS 2 monolayers are noted by red and The band gap of the SnC/HfS 2 heterostructure is 0.18 eV, which is substantially narrower than that of the SnC monolayer (1.72 eV) and HfS 2 monolayer (2.02 eV). Such small interlayer band gap are also found in other heterojunctions, such as Ti 2 CO 2 /CrSSe (0.09 eV) [62], MoTe 2 /SnSe 2 (0.16 eV) [63] and so on.…”

Section: Electronic Structure Properties Of Snc/hfs 2 Heterojunctionmentioning

confidence: 55%

Z-scheme SnC/HfS₂ van der Waals heterojunction increases photocatalytic overall water splitting

Dai¹,

Cao²,

Wang³

et al. 2022

J. Phys. D: Appl. Phys.

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Z-scheme heterostructures are efficient photocatalysts due to their small forbidden bandgap and high redox reaction ability. This paper designed the SnC/HfS2 heterojunction and explored its band structure and photocatalytic properties for water decomposition based on density functional theory. Our results suggest that SnC/HfS2 heterostructure is a typical direct Z-scheme heterojunction, which can effectively separate carriers and possesses strong oxidation and reduction capabilities. The VBM of SnC approach to the CBM of HfS2, in favor of the recombination of carriers between layers. The very small interlayer bandgap and appropriate built-in electric field direction make the migration of electrons and holes along the Z-scheme path. The photo-generated electrons on SnC make the hydrogen evolution reaction happen continuously, while the photo-generated holes on HfS2 make the oxygen evolution reaction happen continuously. The calculation of the reaction energy barrier suggests that the procedure of photocatalytic water splitting on the SnC/HfS2 heterostructure can be spontaneous. All the results reveal that SnC/HfS2 heterostructure is a potential direct Z-scheme photocatalyst for the overall water decomposition.

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Section: Electronic Structure Properties Of Snc/hfs 2 Heterojunctionmentioning

confidence: 55%

Z-scheme SnC/HfS₂ van der Waals heterojunction increases photocatalytic overall water splitting

Dai¹,

Cao²,

Wang³

et al. 2022

J. Phys. D: Appl. Phys.

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“…1(b)). 52,53 Six possible stacking modes of SiC/Ti 2 CO 2 with high symmetry, named AI, AII, BI, BII, CI, and CII, are considered as shown in Fig. S1 (ESI †).…”

Section: The Geometrical Configuration and Stability Of The Sic/ Ti 2...mentioning

confidence: 99%

A novel broken-gap chemical-bonded SiC/Ti₂CO₂ heterojunction with band to band tunneling: first-principles investigation

Dai,

Sheng,

Zhou

et al. 2023

Phys. Chem. Chem. Phys.

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A theoretical study of 0D Ti2CO2/2D g-C3N4 Schottky-junction for photocatalytic hydrogen evolution

Zheng

Wang

Zhou

et al. 2023

Applied Surface Science

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Two-Dimensional Ti2CO2/CrSSe Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting

Cited by 7 publications

References 40 publications

Z-scheme SnC/HfS₂ van der Waals heterojunction increases photocatalytic overall water splitting

Z-scheme SnC/HfS₂ van der Waals heterojunction increases photocatalytic overall water splitting

A novel broken-gap chemical-bonded SiC/Ti₂CO₂ heterojunction with band to band tunneling: first-principles investigation

A theoretical study of 0D Ti2CO2/2D g-C3N4 Schottky-junction for photocatalytic hydrogen evolution

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Two-Dimensional Ti2CO2/CrSSe Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting

Cited by 7 publications

References 40 publications

Z-scheme SnC/HfS2 van der Waals heterojunction increases photocatalytic overall water splitting

Z-scheme SnC/HfS2 van der Waals heterojunction increases photocatalytic overall water splitting

A novel broken-gap chemical-bonded SiC/Ti2CO2 heterojunction with band to band tunneling: first-principles investigation

A theoretical study of 0D Ti2CO2/2D g-C3N4 Schottky-junction for photocatalytic hydrogen evolution

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Z-scheme SnC/HfS₂ van der Waals heterojunction increases photocatalytic overall water splitting

Z-scheme SnC/HfS₂ van der Waals heterojunction increases photocatalytic overall water splitting

A novel broken-gap chemical-bonded SiC/Ti₂CO₂ heterojunction with band to band tunneling: first-principles investigation