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

Ren, Kai; Zheng, Ruxin; Yu, Jin; Sun, Qiming; Li, Jianping

doi:10.3389/fchem.2021.788813

Cited by 27 publications

(11 citation statements)

References 78 publications

(64 reference statements)

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“…More importantly, the heterostructure with type-II band alignment can further provide prolonged lifetime of the photogenerated charges ( Wang et al, 2014 , 2020a , 2020b ). Therefore, the investigations of nanostructured heterostructures are conducted such as boron nitride/cadmium sulfide ( Wang et al, 2020c ), CdO/arsenene ( Ren et al, 2021b ), ZnO/GeC ( Wang et al, 2020d ), transition metal dichalcogenides (TMDs)/BP ( Ren et al, 2019 ), etc. Besides, type-I heterostructures also show considerable optical performances as photocatalysts ( Ren et al, 2021c , 2021d ; Zhu et al, 2021 ).…”

Section: Introductionmentioning

confidence: 99%

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: Introductionmentioning

confidence: 99%

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

et al. 2022

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“…The projected band structure of the MP vdW heterostructure is obtained in Figure 1B , suggesting an indirect bandgap of about 1.26 eV. The CBM and the VBM of the MP vdW heterostructure result from the PtS 2 and MoTe 2 monolayers, respectively, showing a type-II band alignment, which can separate the photogenerated electrons and holes using as a photocatalyst for water splitting ( Ren et al, 2021b ). In detail, when the MP vdW heterostructure obtains the energy from the light, the photogenerated electrons will move to the conduction band of the MoTe 2 and PtS 2 monolayers, as shown in Figure 1C , resulting in photogenerated holes staying at the valence band.…”

Section: Resultsmentioning

confidence: 99%

The First-Principles Study of External Strain Tuning the Electronic and Optical Properties of the 2D MoTe2/PtS2 van der Waals Heterostructure

et al. 2022

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Two-dimensional van der Waals (vdW) heterostructures reveal novel properties due to their unique interface, which have attracted extensive focus. In this work, the first-principles methods are explored to investigate the electronic and the optical abilities of the heterostructure constructed by monolayered MoTe2 and PtS2. Then, the external biaxial strain is employed on the MoTe2/PtS2 heterostructure, which can persist in the intrinsic type-II band structure and decrease the bandgap. In particular, the MoTe2/PtS2 vdW heterostructure exhibits a suitable band edge energy for the redox reaction for water splitting at pH 0, while it is also desirable for that at pH 7 under decent compressive stress. More importantly, the MoTe2/PtS2 vdW heterostructure shows a classy solar-to-hydrogen efficiency, and the light absorption properties can further be enhanced by the strain. Our results showed an effective theoretical strategy to tune the electronic and optical performances of the 2D heterostructure, which can be used in energy conversion such as the automotive battery system.

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“…Within the past decade, many atomistic-level computational methods have been developed to describe cementitious materials. Density functional theory (DFT) using quantum mechanics is known to be comparatively accurate for geometry optimization [8], vibrational energy [9], band structure calculation [10], mechanical, electronic, and optical properties of the small molecule [11,12]. However, this method is highly computationally expensive and practically not applicable to a large system.…”

Section: Introductionmentioning

confidence: 99%

Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach

et al. 2022

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The current contribution proposes a multi-scale bridging modeling approach for the dissolution of crystals to connect the atomistic scale to the (sub-) micro-scale. This is demonstrated in the example of dissolution of portlandite, as a relatively simple benchmarking example for cementitious materials. Moreover, dissolution kinetics is also important for other industrial processes, e.g., acid gas absorption and pH control. In this work, the biased molecular dynamics (metadynamics) coupled with reactive force field is employed to calculate the reaction path as a free energy surface of calcium dissolution at 298 K in water from the different crystal facets of portlandite. It is also explained why the reactivity of the (010), (100), and (11¯0) crystal facet is higher compared to the (001) facet. In addition, the influence of neighboring Ca crystal sites arrangements on the atomistic dissolution rates is explained as necessary scenarios for the upscaling. The calculated rate constants of all atomistic reaction scenarios provided an input catalog ready to be used in an upscaling kinetic Monte Carlo (KMC) approach.

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

Cited by 27 publications

References 78 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

The First-Principles Study of External Strain Tuning the Electronic and Optical Properties of the 2D MoTe2/PtS2 van der Waals Heterostructure

Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach

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