Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting

Fan, Xueping; Jiang, Jiawei; Li, Rui; Mi, Wenbo

doi:10.1016/j.cplett.2022.139968

Cited by 4 publications

(2 citation statements)

References 41 publications

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“…For an effective HER catalyst, the Δ G should be between −0.2 and 0.2 eV . The value of Δ G for H adsorbed on the PtS 2 side can reach a close to zero −0.04 eV mark, signifying the high possibility of spontaneous decomposition into H 2 by SiP/PtS 2 heterostructure following −2% compressive strain, particularly when the g-GeC/BSe heterostructure has been hypothetically verified to exhibit H 2 production despite its relatively large Δ G (∼0.94 eV). The reference voltage was maintained at the standard hydrogen electrode, making the chemical potential of H + + e – equal to that of (1/2)H 2 (gas).…”

Section: Resultsmentioning

confidence: 99%

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

et al. 2023

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Earth-abundant silicon-, phosphorus-, and sulfur-related compounds are crucial for optoelectronic application. Specifically, experimentally proven monolayer SiP has attracted a great deal of attention in above listed field owing to its unique properties but is plagued with challenges such as photocorrosion and poor charge separation. Moreover, theoretical understanding on the relationship of the interface and photocatalytic activity in SiP-based chemicals is not well understood. In this work, hybrid functional first-principles calculations were used to explore the photocatalytic hydrogen evolution activity of SiP–PtS2 heterostructure. Further examination of phonon, ab initio molecular dynamics (AIMD), and elastic property simulations confirms its dynamical stability. Its computed band gap of 1.59 eV is suitable for maximizing solar energy conversion efficiency, with noticeable strong absorption coefficients of 105 cm–1 order across visible–ultraviolet domains, asymmetric decent carrier mobility (∼103 cm2 V–1 s–1), and low exciton binding energy (0.56 eV). Differences in charge density and Bader and Mulliken population analyses reveal that charge flows from the SiP to the PtS2 layers, performing the dual functions of segregating photoinduced charge carriers and increasing their lifetimes. The relative band alignment of the monolayers promotes a spatial separation of the charges. An important feature of this heterostructure is that the band edges cross the water redox potential at pH of 0 upon −2% of compressive biaxial straining, with ΔG for hydrogen evolution reaction (HER) barrier lower than −0.2 eV. The quadratic relationship between biaxial strain and atomic energy indicates that both the system and strains are elastic. Redox thermodynamic analysis predicts facile hydrogen production on the heterostructure. In particular, the calculated maximum solar power conversion efficiency (PCE) and solar-to-hydrogen (STH) efficiency can reach 22.9 and 23.8%, respectively.

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Section: Resultsmentioning

confidence: 99%

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

et al. 2023

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“…基于上述 S型异质结的研究 , 本文拟构建 MoSi 2 N 4 基S型异质结. 其中, GeC是一种具有 2-3 eV直接带隙的潜在光电和光伏材料 [23,24] , 其物理特性可与石墨烯相媲美, 且在应变条件下可实现直接带隙与间接带隙的转变. 此外, GeC具有优异的电催化性能 [24] , 单层 g-GeC可用作锂氧电池和燃料电池中的阴极催化剂 [25] .…”

Section: 能将不同二维层状材料通过范德瓦耳斯搭建在一起所得材料可超越原始单层材料在电子特性、光unclassified

First principles study of electronic and optical properties of S-type heterostructures MoSi2N4/GeC

Zhao,

Wang,

Yuan

et al. 2023

Acta Phys. Sin.

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This article uses first principles calculation methods to study the MoSi2N4/GeC heterostructures, and calculates its structural, electronic, and optical properties. It also explores the effects of applying different biaxial strains and vertical electric fields on the band structure and optical absorption characteristics of the heterostructures. MoSi2N4/GeC heterostructures is an indirect bandgap semiconductor with a bandgap of 1.25 eV, with the built-in electric field direction pointing from the GeC layer to the MoSi2N4 layer. In addition, its photogenerated carrier transfer mechanism conforms to the S-type heterostructures mechanism, thus improving the oxidation reduction potential of photocatalytic water decomposition, making it fully meet the requirements of photocatalytic water decomposition with pH=0-14. Under biaxial strain, the band gap first increases and then decreases with the increase of compressive strain, and the light absorption performance in the ultraviolet region increases with the increase of compressive strain. The band gap decreases with increasing tensile strain, and the light absorption performance in the visible light region is enhanced compared to that under compressive strain. Under a vertical electric field, the band gap increases with the increase of a positive electric field and decreases with the increase of a negative electric field. In summary, MoSi2N4/GeC heterostructures can be used as an efficient photocatalytic material in fields such as optoelectronic devices and photocatalysis.

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Direct Z-scheme MoSTe/g-GeC heterostructure for photocatalytic water splitting: A first-principles study

Ma,

Li,

Wang

et al. 2024

International Journal of Hydrogen Energy

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Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting

Cited by 4 publications

References 41 publications

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

First principles study of electronic and optical properties of S-type heterostructures MoSi<sub>2</sub>N<sub>4</sub>/GeC

Direct Z-scheme MoSTe/g-GeC heterostructure for photocatalytic water splitting: A first-principles study

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Type-II g-GeC/BSe van der Waals heterostructure: A promising photocatalyst for water splitting

Cited by 4 publications

References 41 publications

Strain-Induced SiP–PtS2 Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

Strain-Induced SiP–PtS2 Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

First principles study of electronic and optical properties of S-type heterostructures MoSi<sub>2</sub>N<sub>4</sub>/GeC

Direct Z-scheme MoSTe/g-GeC heterostructure for photocatalytic water splitting: A first-principles study

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Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion