Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr3/WS2(1–x)Se2x

Li, Qiao-Hua; Ding, Yu; He, Peng-Bin; Zeng, Ruosheng; Wan, Qiang; Cai, Meng‐Qiu

doi:10.1021/acs.jpclett.1c00830

Cited by 22 publications

(8 citation statements)

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“…Applying mechanical strain can effectively adjust the electronic structure properties of the material. Many previous reports − have been performed on varying the electronic properties of materials by stress and strain. This study also investigated the evolution of the electronic properties of Cs 3 Bi 2 Br 9 –CdS vdWHs subjected to uniaxial strain along the X and Y directions, respectively.…”

Section: Resultsmentioning

confidence: 99%

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs₃Bi₂Br₉–CdS Van der Waals Heterostructures by External Control Strategies

et al. 2021

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The green and sustainable photocatalytic nitrogen reduction reaction (NRR) for ammonia generation under ambient conditions holds great promise. One of the most serious challenges is to improve the efficiency of catalysts. In this study, an effective photocatalytic NRR has been developed by using density functional theory (DFT) calculations, in which a two-dimensional Cs3Bi2Br9–CdS van der Waals heterostructure is applied as the photocatalyst and functioned under external control strategies. The calculated results show that the heterojunction has a type-II band alignment, and the unique built-in electric field lowers the band gap, enhances the light absorption, and decreases the effective mass compared to those of a single component. In addition, when applying an external electric field up to 0.27 V/Å, the normal type-II band alignment is transformed into type-Z band alignment, thus improving carrier separation and maintaining high redox potential. From the exploration of surface catalytic performance, it was found that the nitrogen–nitrogen bond is activated by the strong nitrogen adsorption and electron transfer, and the lower overpotential theoretically indicates an excellent catalytic performance. This work not only provides a feasible strategy for improving the NRR performance of photocatalysts, but also interprets the reaction mechanism at the electronic level.

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Section: Resultsmentioning

confidence: 99%

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs₃Bi₂Br₉–CdS Van der Waals Heterostructures by External Control Strategies

et al. 2021

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“…Although the band gap and energy band arrangement of the GaSe/InS heterostructure and P-GaSe/InS heterostructure meet the requirements of the photocatalyst, it is necessary to determine whether the band edge position of the heterostructure meets the occurrence of HER and OER. The standard potentials of H + /H 2 ( E H + /H 2 ) and H 2 O/O 2 ( E H 2 O/O 2 ) , with different pH values can be calculated from the standard potentials under acidic conditions at pH = 0 ( E H + /H 2 = −4.44 eV, E H 2 O/O 2 = −5.67 eV), the formula is as follows: …”

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confidence: 99%

“…The standard potentials of H+ /H 2 (E H + /H 2 ) and H 2 O/O 2 (E H 2 O/O 2 )56,57 with different pH values can be calculated from the standard potentials under acidic conditions at pH = 0 (E H + /H 2 = −4.44 eV, E H 2 O/O 2 = −5.67 eV), the formula is as…”

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P Doping Promotes the Spontaneous Visible-Light-Driven Photocatalytic Water Splitting in Isomorphic Type II GaSe/InS Heterostructure

Zhang

Yin

2021

J. Phys. Chem. Lett.

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The development and design of clean and efficient water splitting photocatalysts is important for the current situation of energy shortage and environmental pollution. A new type of isomorphic GaSe/InS heterostructure is constructed, and the optoelectronic properties were studied through first-principles calculations. The results show that GaSe/InS vdW heterostructure is a type II semiconductor with a band gap of 2.09 eV. However, through the analysis of the energy band edge position and Gibbs free energy change of water splitting, it is found that the GaSe/InS heterostructure is difficult to undergo overall water splitting. Therefore, nonmetallic element P doping is considered, the established P-doped GaSe/InS (P-GaSe/InS) heterostructure could maintain the type II band arrangement, and under acidic conditions, P-GaSe/InS heterostructure could spontaneously undergo overall water splitting thermodynamically. Furthermore, the low exciton binding energy of P-GaSe/InS heterostructure highlights better light absorption performance. Therefore, these findings indicate that P-GaSe/InS heterostructure is a promising photocatalyst in overall water splitting.

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“…It is noted that heterostructures can be classified according to the position of the band edge alignments. As shown in Figure S7a, there are three well-known conventional band alignments for heterostructures: type-I (symmetric), type-II (staggered), and type-III (broken). , Moreover, there are three kinds of unconventional band alignments which have been reported recently, as shown in Figure S7b: type-IV (semimetallic), type-V, and type-VI . In the type-IV semimetal heterostructures, the conduction band minimum (CBM) of one layer is equal to the valence band maximum (VBM) of another layer.…”

Section: Resultsmentioning

confidence: 85%

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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Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr₃/WS_2(1–x)Se_2x

Cited by 22 publications

References 62 publications

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs₃Bi₂Br₉–CdS Van der Waals Heterostructures by External Control Strategies

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs₃Bi₂Br₉–CdS Van der Waals Heterostructures by External Control Strategies

P Doping Promotes the Spontaneous Visible-Light-Driven Photocatalytic Water Splitting in Isomorphic Type II GaSe/InS Heterostructure

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

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Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr3/WS2(1–x)Se2x

Cited by 22 publications

References 62 publications

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs3Bi2Br9–CdS Van der Waals Heterostructures by External Control Strategies

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs3Bi2Br9–CdS Van der Waals Heterostructures by External Control Strategies

P Doping Promotes the Spontaneous Visible-Light-Driven Photocatalytic Water Splitting in Isomorphic Type II GaSe/InS Heterostructure

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

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Transition of the Type of Band Alignments for All-Inorganic Perovskite van der Waals Heterostructures CsSnBr₃/WS_2(1–x)Se_2x

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs₃Bi₂Br₉–CdS Van der Waals Heterostructures by External Control Strategies

Photocatalytic Nitrogen Reduction Reaction over Two-Dimensional Cs₃Bi₂Br₉–CdS Van der Waals Heterostructures by External Control Strategies