First-principles study on the electronic structure and photocatalytic property of a novel two-dimensional ZrS<sub>2</sub>/InSe heterojunction

Luan, Lijun; Sun, Kaili; Zhang, Di; Bai, Kaiyang; Han, Lijing; Xu, Chun‐Gang; Li, Long; Duan, Li

doi:10.1039/d2ra08000a

Cited by 7 publications

(1 citation statement)

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“…The negative values of binding energies confirm that all stacking patterns of the heterostructure are structurally stable. In addition, the differences in the binding energy for different stacking patterns of the BSe/Sc 2 CF 2 heterostructure is relatively small, a trend that aligns with observations in other vdW-based heterostructures. , The pattern B of the heterostructure shows the lowest binding energy, suggesting that this pattern is the most energetically favorable and stable pattern. Additionally, the phonon dispersion curves of the BSe/Sc 2 CF 2 heterostructure shown in Figure c exhibit the absence of any negative frequencies.…”

Section: Resultsmentioning

confidence: 99%

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc₂CF₂ Heterostructures toward Next-Generation Optoelectronic Devices

Nguyen,

Hieu

et al. 2023

Langmuir

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Conducting heterostructures have emerged as a promising strategy to enhance physical properties and unlock the potential application of such materials. Herein, we conduct and investigate the electronic and transport properties of the BSe/Sc 2 CF 2 heterostructure using first-principles calculations. The BSe/Sc 2 CF 2 heterostructure is structurally and thermodynamically stable, indicating that it can be feasible for further experiments. The BSe/Sc 2 CF 2 heterostructure exhibits a semiconducting behavior with an indirect band gap and possesses type-II band alignment. This unique alignment promotes efficient charge separation, making it highly promising for device applications, including solar cells and photodetectors. Furthermore, type-II band alignment in the BSe/ Sc 2 CF 2 heterostructure leads to a reduced band gap compared to the individual BSe and Sc 2 CF 2 monolayers, leading to enhanced charge carrier mobility and light absorption. Additionally, the generation of the BSe/Sc 2 CF 2 heterostructure enhances the transport properties of the BSe and Sc 2 CF 2 monolayers. The electric fields and strains can modify the electronic properties, thus expanding the potential application possibilities. Both the electric fields and strains can tune the band gap and lead to the type-II to type-I conversion in the BSe/Sc 2 CF 2 heterostructure. These findings shed light on the versatile nature of the BSe/Sc 2 CF 2 heterostructure and its potential for advanced nanoelectronic and optoelectronic devices.

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Section: Resultsmentioning

confidence: 99%

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc₂CF₂ Heterostructures toward Next-Generation Optoelectronic Devices

Nguyen,

Hieu

et al. 2023

Langmuir

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Designing triple-layer photocatalytic systems based on direct Z-scheme photocatalytic systems: Towards higher solar-to-hydrogen efficiency

Wang,

Shen,

Liu

et al. 2024

Applied Surface Science

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First-principles calculation of the tunable electronic and optical properties of the BP/ZrS2 heterojunction

Duan,

Liang,

Wei

et al. 2024

Chemical Physics

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First-principles study on the electronic structure and photocatalytic property of a novel two-dimensional ZrS₂/InSe heterojunction

Abstract: Photocatalytic water cracking technology provides a broad prospect for solving the current energy crisis using solar energy and water resources.

Cited by 7 publications

References 40 publications

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc₂CF₂ Heterostructures toward Next-Generation Optoelectronic Devices

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc₂CF₂ Heterostructures toward Next-Generation Optoelectronic Devices

Designing triple-layer photocatalytic systems based on direct Z-scheme photocatalytic systems: Towards higher solar-to-hydrogen efficiency

First-principles calculation of the tunable electronic and optical properties of the BP/ZrS2 heterojunction

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First-principles study on the electronic structure and photocatalytic property of a novel two-dimensional ZrS2/InSe heterojunction

Abstract: Photocatalytic water cracking technology provides a broad prospect for solving the current energy crisis using solar energy and water resources.

Cited by 7 publications

References 40 publications

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc2CF2 Heterostructures toward Next-Generation Optoelectronic Devices

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc2CF2 Heterostructures toward Next-Generation Optoelectronic Devices

Designing triple-layer photocatalytic systems based on direct Z-scheme photocatalytic systems: Towards higher solar-to-hydrogen efficiency

First-principles calculation of the tunable electronic and optical properties of the BP/ZrS2 heterojunction

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First-principles study on the electronic structure and photocatalytic property of a novel two-dimensional ZrS₂/InSe heterojunction

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc₂CF₂ Heterostructures toward Next-Generation Optoelectronic Devices

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc₂CF₂ Heterostructures toward Next-Generation Optoelectronic Devices