Design of GaN/Janus-WSSe vdW heterostructure for photocatalytic water splitting: ab initio calculations

Liu, Jiankang; Cheng, Ling; Liang, Jie; Jiang, Bing; Ji, Zhenyi; Hong, Sheng

doi:10.1007/s40042-023-00782-1

Cited by 2 publications

(3 citation statements)

References 36 publications

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“…Consequently, BAs monolayer has been recently combined with many other 2D materials such as the vdWHs BAs/MoTe 2 , 6 BAs/MoSe 2 , 38 BAs/SnC, 39 and BAs/GaN. 40 This paper investigates using density functional theory (DFT) calculations the photocatalytic properties of BAs/Janus WSeTe and BAs/Janus WTeSe vdWHs as possible direct Z-scheme photocatalysts. Stacking-based approaches have been employed to investigate the electrical, optical and photocatalytic properties of all the suggested systems.…”

Section: Introductionmentioning

confidence: 99%

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Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe

Hanifan,

Jalil,

Ilyas

et al. 2024

Mater. Adv.

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Section: Introductionmentioning

confidence: 99%

“…Consequently, BAs monolayer has been recently combined with many other 2D materials such as the vdWHs BAs/MoTe 2 , 6 BAs/MoSe 2 , 38 BAs/SnC, 39 and BAs/GaN. 40…”

Section: Introductionmentioning

confidence: 99%

Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe

Hanifan,

Jalil,

Ilyas

et al. 2024

Mater. Adv.

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“…BAs has a direct band gap, high carrier mobility, high in-plane mechanical stability and it is only semiconductor material with an ultrahigh thermal conductivity of 2000 W/m•K at room temperature. Consequently, BAs monolayer has been recently combined with many other 2D materials such as the vdWHs BAs/MoTe2 [6], BAs/MoSe2 [38], BAs/SnC [39], and BAs/GaN [40].…”

Section: Introductionmentioning

confidence: 99%

Enhanced Photocatalytic Water Splitting with Two-Dimensional van der Waals Heterostructures of BAs/WTeSe

BiBi,

Jalil,

Illyas

et al. 2023

Preprint

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The photocatalytic efficiency of monolayer materials can be significantly enhanced by constructing two-dimensional van der Waals heterostructures. This study presents first principles calculations based on density functional theory to investigate the electronic properties and photocatalytic mechanism of van der Walls heterostructures of boron arsenide (BAs) with the Janus MXY (M=W; X/Y=Se, Te) monolayers, with and without Se vacancies. Results from binding energies, phonon spectra, and ab initio molecular dynamics simulations indicate that the heterostructures are stable from all respects. Moreover, all the heterostructures exhibit direct bandgaps with valence band maxima and conduction band minima suitable for water splitting. Additionally, these heterostructures possess high optical absorption coefficients in the visible and ultraviolet regions. In particular, our calculations predict BAs/WTeSe, with and without Se vacancies, as promising candidates for photocatalytic water splitting applications.

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Design of GaN/Janus-WSSe vdW heterostructure for photocatalytic water splitting: ab initio calculations

Cited by 2 publications

References 36 publications

Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe

Enhanced photocatalytic water splitting with two-dimensional van der Waals heterostructures of BAs/WTeSe

Enhanced Photocatalytic Water Splitting with Two-Dimensional van der Waals Heterostructures of BAs/WTeSe

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