Highly efficient photocatalytic water splitting and enhanced piezoelectric properties of 2D Janus group-III chalcogenides

Wang, Pan; Zong, Yixin; Liu, Hao; Wen, He; Wu, Haixin; Xia, Jian‐Bai

doi:10.1039/d1tc00318f

Cited by 46 publications

(45 citation statements)

References 67 publications

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“…Table lists the DFT calculation results of the lattice constants, band gaps, and gap types for these Janus III–VI monolayers. It is found that the lattice constants and HSE06 band gaps of these monolayers are in the range of 3.56–4.37 Å and 0.66–3.26 eV, respectively, which agree well with previous literature studies. − There are 11 direct band gap semiconductors and 34 indirect band gap semiconductors. The corresponding band structures for all these 45 Janus monolayers are shown in Figure S3.…”

Section: Resultssupporting

confidence: 88%

High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications

Zheng

et al. 2022

Chem. Mater.

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Two-dimensional Janus III−VI monolayers and corresponding van der Waals (vdW) heterostructures present immense application potential in the solar energy conversion areas. In this work, we present material screening and machine learning modeling to accelerate the discovery of promising photocatalytic and photovoltaic candidates in Janus III−VI vdW heterostructures. A comprehensive database with a total of 19926 heterostructures has been proposed according to the high-throughput firstprinciples calculations. It is highlighted that we develop an accurate machine learning model using only atoms and bonds as descriptors based on the crystal graph convolutional neural network framework. Besides, 1035 Janus III−VI vdW heterostructures have been screened out according to the essential criteria of stability. Moreover, we find 66 and 71 potential candidates for photocatalysis and solar cells, respectively, from further application-driven screening. Interestingly, the screened type-II SeInAlS/ SeGaAlTe heterostructure with a band gap of 1.18 eV is highlighted as an internal electric field-driven asymmetrical photocatalyst. On the other hand, the type-II Al 2 STe/Al 2 SSe heterostructure solar cell presents power conversion efficiencies higher than 21% both from the microscopic and mesoscopic point of views. We believe that our study will provide a feasible strategy for the design of III− VI monolayers for solar energy applications.

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Section: Resultssupporting

confidence: 88%

High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications

Zheng

et al. 2022

Chem. Mater.

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“…Besides appropriate band edges, outstanding optical properties, and sufficient dissociation of electron–hole pairs, photocatalysts need to have fast carrier mobility to guarantee the occurrence of HER and OER. The deformation potential (DP) theory is adopted to obtain mobility, − refer to ref for details. As can be seen in Table , the mobilities of electrons and holes for In 2 X 2 X′ can reach up to 1×10 3 and 1 × 10 2 cm 2 V –1 s –1 , respectively, much larger than the values of 2D g-C 3 N 4 , 3D TiO 2 , and ZnO, ,, and the reasons are as follows: (1) Due to the large dispersion and intrinsic dipole moments in In 2 X 2 X′, the hybridization between valence electrons increases, which leads to smaller effective masses of carriers.…”

Section: Resultsmentioning

confidence: 99%

Two-Dimensional In₂X₂X′ (X and X′ = S, Se, and Te) Monolayers with an Intrinsic Electric Field for High-Performance Photocatalytic and Piezoelectric Applications

Wang

Líu

Zong

et al. 2021

ACS Appl. Mater. Interfaces

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Two-dimensional (2D) materials with excellent photocatalytic properties and unique piezoelectric response have attracted great attention. However, these characters are rare for traditional 2D structures. With an intrinsic electric field, the Janus 2D materials show great promise in photocatalytic and out-of-plane piezoelectric applications. Herein, we show that Janus In2X2X′ (X and X′ = S, Se, and Te) monolayers are desirable in the overall water splitting and piezoelectric devices. Comprehensive investigations reveal that the band gaps of these Janus monolayers are from 0.34 to 2.27 eV. With proper band edge positions, strong solar absorption, fast transfer and efficient separation of carriers, and high solar to hydrogen (STH) efficiencies (reaching 37.70%), eight members of them stand out. Besides, the electrons and holes have sufficient driving forces in the process of redox reaction. The piezoelectric response for in- and out-of-plane is superior for all monolayers. These compelling features make them suitable for photocatalysts, sensors, actuators, and energy conversion devices.

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“…The metal layer of Janus structures is sandwiched between two different chalcogen layers, resulting in broken mirror symmetry along the out-of-plane direction (Figure e), which distinguishes Janus material from pristine material (Figure b). This unique characteristic of 2D Janus materials is supposed to lead to their novel exciting properties, such as piezoelectric polarization, catalytic effects, and so forth, which are very promising for their application in sensors, piezo/thermal-electric devices, solar cells, ion batteries, and other electromechanical devices. − …”

Section: Introductionmentioning

confidence: 99%

To the Stability of Janus Phases in Layered Trichalcogenide MPX₃ Crystals: Insights from Experiments and Theory

et al. 2022

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The stability and electronic structure of the possible Janus phase for the representative example of transition metal trichalcogenide FePS 1.5 Se 1.5 crystals are studied and discussed. The respective stoichiometric layered parent (FePS 3 and FePSe 3 ) and mixed (FePS 1.5 Se 1.5 ) compounds are successfully synthesized, and our experimental data confirm the high quality of the obtained crystals and the uniform random distribution of S and Se atoms in the chalcogens' layers for the FePS 1.5 Se 1.5 crystals. These results are supported by the detailed density functional theory calculations, which indicate the absence of the Janus phase for the layered 3D FePS 1.5 Se 1.5 . This effect is explained by the large uncompensated dipole moment for the Janus phase, and the possible routes for the stabilization of 2D FePS 1.5 Se 1.5 Janus layers are discussed.

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Highly efficient photocatalytic water splitting and enhanced piezoelectric properties of 2D Janus group-III chalcogenides

Abstract: Recently, Janus two-dimensional (2D) materials have received considerable interest due to their intrinsic vertical dipole and hence have great potential in photocatalytic and piezoelectric applications. Here, a new series of...

Cited by 46 publications

References 67 publications

High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications

High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications

Two-Dimensional In₂X₂X′ (X and X′ = S, Se, and Te) Monolayers with an Intrinsic Electric Field for High-Performance Photocatalytic and Piezoelectric Applications

To the Stability of Janus Phases in Layered Trichalcogenide MPX₃ Crystals: Insights from Experiments and Theory

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Highly efficient photocatalytic water splitting and enhanced piezoelectric properties of 2D Janus group-III chalcogenides

Abstract: Recently, Janus two-dimensional (2D) materials have received considerable interest due to their intrinsic vertical dipole and hence have great potential in photocatalytic and piezoelectric applications. Here, a new series of...

Cited by 46 publications

References 67 publications

High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications

High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications

Two-Dimensional In2X2X′ (X and X′ = S, Se, and Te) Monolayers with an Intrinsic Electric Field for High-Performance Photocatalytic and Piezoelectric Applications

To the Stability of Janus Phases in Layered Trichalcogenide MPX3 Crystals: Insights from Experiments and Theory

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Two-Dimensional In₂X₂X′ (X and X′ = S, Se, and Te) Monolayers with an Intrinsic Electric Field for High-Performance Photocatalytic and Piezoelectric Applications

To the Stability of Janus Phases in Layered Trichalcogenide MPX₃ Crystals: Insights from Experiments and Theory