Theoretical design of Sc2CF2/Ti2CO2 heterostructure as a promising direct Z-scheme photocatalyst towards efficient water splitting

Tang, Yong; Liu, Meiping; Zhong, Xiangli; Qiu, Kangwen; Bai, Liuyang; Ma, Benyuan; Wang, Jinbin; Chen, Yuanyuan

doi:10.1016/j.rinp.2024.107706

Results in Physics

2024

DOI: 10.1016/j.rinp.2024.107706

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Theoretical design of Sc2CF2/Ti2CO2 heterostructure as a promising direct Z-scheme photocatalyst towards efficient water splitting

Yong Tang,

Meiping Liu,

Xiangli Zhong

et al.

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2024

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Cited by 3 publications

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In-plane heterostructures of transition metal dichalcogenide monolayers with enhanced charge separation and effective overall water splitting

Rehman,

Sun,

Wang

et al. 2024

International Journal of Hydrogen Energy

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In-plane heterostructures of transition metal dichalcogenide monolayers with enhanced charge separation and effective overall water splitting

Rehman,

Sun,

Wang

et al. 2024

International Journal of Hydrogen Energy

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First-Principles Investigation on the Tunable Electronic Structures and Photocatalytic Properties of AlN/Sc2CF2 and GaN/Sc2CF2 Heterostructures

Liu,

Lu,

Song

et al. 2024

Molecules

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Heterostructure catalysts are highly anticipated in the field of photocatalytic water splitting. AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are proposed in this work, and the electronic structures were revealed with the first-principles method to explore their photocatalytic properties for water splitting. The results found that the thermodynamically stable AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are indirect semiconductors with reduced band gaps of 1.75 eV and 1.84 eV, respectively. These two heterostructures have been confirmed to have type-Ⅰ band alignments, with both VBM and CBM contributed to by the Sc2CF2 layer. AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures exhibit the potential for photocatalytic water splitting as their VBM and CBM stride over the redox potential of water. Gibbs free energy changes in HER occurring on AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are as low as −0.31 eV and −0.59 eV, respectively. The Gibbs free energy change in HER on the AlN (GaN) layer is much lower than that on the Sc2CF2 surface, owing to the stronger adsorption of H on AlN (GaN). The AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures possess significant improvements in absorption range and intensity compared to monolayered AlN, GaN, and Sc2CF2. In addition, the band gaps, edge positions, and absorption properties of AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures can be effectively tuned with strains. All the results indicate that AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are suitable catalysts for photocatalytic water splitting.

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Rational Design of ZnO/Sc2CF2 Heterostructure with Tunable Electronic Structure for Water Splitting: A First-Principles Study

Tang,

Lu,

et al. 2024

Molecules

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Heterostructures are highly promising photocatalyst candidates for water splitting due to their advanced properties than those of pristine components. The ZnO/Sc2CF2 heterostructure was designed in this work, and its electronic structure was investigated to explore its potential for water splitting. The assessments of binding energy, phonon spectrum, ab initio molecular dynamics, and elastic constants provide strong evidence for its stability. The ZnO/Sc2CF2 heterostructure has an indirect band gap of 1.93 eV with a type-Ⅰ band alignment. The electronic structure can be modified with strain, leading to a transition in band alignment from type-Ⅰ to type-Ⅱ. The heterostructure is suitable for water splitting since its VBM and CBM stride over the redox potential. The energy barrier and built-in electric field, resulting from the charge transfer, facilitate the spatial separation of photogenerated carriers, enhancing their utilization efficiency for redox processes. The photogenerated carriers in the heterostructures with lattice compression greater than 6% follow the direct-Z transfer mechanism. The ZnO/Sc2CF2 heterostructure is confirmed with high photocatalytic activity by a Gibbs free energy change of HER, which is 0.89 eV and decreases to −0.52 eV under an 8% compressive strain. The heterostructure exhibits a remarkable enhancement in both absorption range and intensity, which can be further improved with strains. All these findings suggest that the ZnO/Sc2CF2 heterostructure is an appreciated catalyst for efficient photocatalytic water splitting.

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Theoretical design of Sc2CF2/Ti2CO2 heterostructure as a promising direct Z-scheme photocatalyst towards efficient water splitting

Cited by 3 publications

References 79 publications

In-plane heterostructures of transition metal dichalcogenide monolayers with enhanced charge separation and effective overall water splitting

In-plane heterostructures of transition metal dichalcogenide monolayers with enhanced charge separation and effective overall water splitting

First-Principles Investigation on the Tunable Electronic Structures and Photocatalytic Properties of AlN/Sc2CF2 and GaN/Sc2CF2 Heterostructures

Rational Design of ZnO/Sc2CF2 Heterostructure with Tunable Electronic Structure for Water Splitting: A First-Principles Study

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