Electronic and optical properties of two-dimensional heterostructures based on Janus XSSe (X = Mo, W) and Mg(OH)<sub>2</sub>: a first principles investigation

Lou, Junbin; Ren, Kai; Huang, Zhaoming; Huo, Wenyi; Zhu, Zhengyang; Yu, Jin

doi:10.1039/d1ra05521f

Cited by 31 publications

(26 citation statements)

References 92 publications

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“…It is worth noting that MoTe 2 monolayer and the tS 2 /MoTe 2 vdW heterostructure possess another absorption peak at 1.53 × 10 5 and 6.82 × 10 5 cm −1 with wavelengths of 650 and 380 nm, respectively. The results show that the PtS 2 and MoTe 2 monolayers and the PtS 2 /MoTe 2 vdW heterostructure have excellent optical performances, which is higher than other reported 2D heterostructures, such as WSSe/Mg(OH) 2 (4.295 × 10 5 cm −1 ) ( Lou et al, 2021 ), arsenene/GaSe (5.868 × 10 5 cm −1 ) ( Li et al, 2021 ), etc.…”

Section: Resultsmentioning

confidence: 77%

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

et al. 2022

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Recently, the energy shortage has become increasingly prominent, and hydrogen (H2) energy has attracted extensive attention as a clean resource. Two-dimensional (2D) materials show excellent physical and chemical properties, which demonstrates considerable advantages in the application of photocatalysis compared with traditional materials. In this investigation, based on first-principles methods, 2D PtS2 and MoTe2 are selected to combine a heterostructure using van der Waals (vdW) forces, which suggests a type-II band structure to prevent the recombination of the photogenerated charges. Then, the calculated band edge positions reveal the decent ability to develop the redox reaction for water splitting at pH 0. Besides, the potential drop between the PtS2/MoTe2 vdW heterostructure interface also can separate the photogenerated electrons and holes induced by the charge density difference of the PtS2 and MoTe2 layers. Moreover, the fantastic optical performances of the PtS2/MoTe2 vdW heterostructure further explain the promising advanced usage for photocatalytic decomposition of water.

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Section: Resultsmentioning

confidence: 77%

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

et al. 2022

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“…The Hf 2 CO 2 shows the excellent thermal conductivity (about 86.25-131.2 W m −1 •K −1 ) along the armchair direction, and the expansion coefficient at room temperature is about 6.094 × 10 −6 K −1 (Ren et al, 2021), and the carrier mobility reaches about 1,531.48 cm 2 /V•s (Cai et al, 2014). All these excellent performances explain that 2D materials show potential usage in photocatalysis, photovoltaic devices and heterostructure (Xu et al, 2015;Zhong et al, 2019b;Wang et al, 2020a;Sun et al, 2020b;Wang et al, 2020b;Sun and Schwingenschlögl, 2021a;Sun and Schwingenschlögl, 2021b;Lou et al, 2021;Zhu et al, 2021).…”

Section: Introductionmentioning

confidence: 94%

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

Ren

Zheng

et al. 2021

Front. Chem.

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For the few years, two-dimensional (2D) materials have aroused general focus. In order to expand the properties and application range of 2D materials, two different layered materials are usually combined into heterostructure through van der Waals (vdW) interaction. In this research, based on first-principles simulation, we propose CdO/Arsenene (CdO/As) vdW heterostructure as a semiconductor possessing a direct bandgap by 2.179 eV. Besides, the CdO/As vdW heterostructure presents type-II band alignment, which can be used as a remarkable photocatalyst. Importantly, the CdO/As heterostructure demonstrates a direct Z-type principle photocatalyst by exploring the band bending mechanism in the heterostructure. Furthermore, we calculated the light absorption characteristics of CdO/As vdW heterostructure by optical absorption spectrum and conversion efficiency of a novel solar-to-hydrogen efficiency (ηSTH) about 11.67%, which is much higher than that of other 2D photocatalysts. Our work can provide a theoretical guidance for the designing of Z-scheme photocatalyst.

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“…More recently, the TMD material with a Janus structure, MoSSe, was successfully prepared (Lu et al, 2017), which exhibits novel electronic and optical properties (Ren et al, 2020b). WSSe with a Janus structure also have unexpected properties (Lou et al, 2021). WSSe with an armchair edge nanotube has strong oxidation ability, resulting in high conversion efficiency of solar hydrogen production (Guo et al, 2020).…”

Section: Introductionmentioning

confidence: 99%

The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure

et al. 2022

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Two-dimensional materials have opened up extensive applications for traditional materials. In particular, heterostructures can further create fantastic performances. In this investigation, the lateral heterostructure was constructed using Janus MoSSe and WSSe monolayers with armchair and zigzag interfaces. Performing first-principles calculations and molecular dynamics simulation method, the thermal stability and the semiconductor characteristics with the type-II band structure to separate the photogenerated charges of such Janus MoSSe/WSSe heterostructure are presented, which suggests the potential application of acting as a photocatalyst for water splitting. Importantly, the asymmetric interface of the Janus MoSSe/WSSe heterostructure can result in natural bending, which limits the heat flow transport. Smaller heat flow and the interfacial thermal resistance of the lateral MoSSe/WSSe heterostructure with a zigzag edge interface are mainly due to suppressed acoustic branches. These structural symmetry and interface-dependent properties show the future applications in photovoltaic and thermoelectric devices.

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Electronic and optical properties of two-dimensional heterostructures based on Janus XSSe (X = Mo, W) and Mg(OH)₂: a first principles investigation

Abstract: Two-dimensional (2D) materials have attracted numerous investigations after the discovery of graphene.

Cited by 31 publications

References 92 publications

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure

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Electronic and optical properties of two-dimensional heterostructures based on Janus XSSe (X = Mo, W) and Mg(OH)2: a first principles investigation

Abstract: Two-dimensional (2D) materials have attracted numerous investigations after the discovery of graphene.

Cited by 31 publications

References 92 publications

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure

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Electronic and optical properties of two-dimensional heterostructures based on Janus XSSe (X = Mo, W) and Mg(OH)₂: a first principles investigation