Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

Rehman, Gul; Khan, Sayed Ali; Amin, B.; Ahmad, Iftikhar; Gan, Li‐Yong; Maqbool, Muhammad

doi:10.1039/c7tc05963a

Cited by 80 publications

(27 citation statements)

References 70 publications

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“…According to the different energy band arrangements, 2D single-layer semiconductor heterostructures can be divided into type I, type II, and type III. Compared with type I with a staggered band and type III with a broken band, the band of type-II heterostructure is symmetrically staggered. − Light-excited electron transitions cause electrons and holes to accumulate on different semiconductor monolayers, thereby achieving the effective separation of electrons and holes. − In particular, some recent studies have reported that the experimentally synthesized type-II heterostructure exhibits excellent photocatalytic activity. Tang et al have confirmed that the type-II heterostructure formed by the vertical growth of ZnO 2D nanosheets sensitized by nonmetallic carbon (C) dots helps to improve the charge transfer between C dots and ZnO and enhance the photoanodic performance .…”

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confidence: 99%

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga₂SSe/CN vdW Heterostructures

Zhang

Yin

2021

J. Phys. Chem. Lett.

113

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With the aggravation of environmental pollution and the energy crisis, it is particularly important to develop and design environment-friendly and efficient spontaneous enhanced visible-light-driven photocatalysts for water splitting. Herein novel type-II van der Waals (vdW) GaSe/CN and Ga 2 SSe/CN heterostructures are proposed through first-principles calculations. Their electronic properties and photocatalytic performance are theoretically analyzed. In particular, their appropriate band gap and band-edge position meet the requirements of the oxygen evolution reaction, and the reaction is thermodynamically feasible in most pH ranges. The unique band alignment of these heterostructured photocatalysts leads to high solar-tohydrogen energy conversion efficiencies up to 15.11%, which has a good commercial application prospect. More excitingly, with the application of 2% biaxial strain, the smooth progress of the water-splitting reaction of the GaSe/CN and Ga 2 SSe/CN heterostructures can still be maintained, and the carrier mobility and optical absorption characteristics can be effectively improved. Consequently, these findings suggest that the GaSe/CN and Ga 2 SSe/CN vdW heterostructures have promising potentials as photocatalysts for water splitting. This work may provide a promising clue for the design of efficient and stable photocatalytic water-splitting catalysts under visible spectroscopy.

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confidence: 99%

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga₂SSe/CN vdW Heterostructures

Zhang

Yin

2021

J. Phys. Chem. Lett.

113

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“…Experimentally, metal fluorides are easy to be partially oxidized in the fabrication or catalytic process, such as Ffunctionalized MXene. [31,[47][48][49][50][51] Our calculations show that the energy barrier to replace a F atom with one O atom on the surface of Mo 4 B 6 F 6 -sym is about 1.53 eV, leading to Mo 4 B 6 F 5 O (Figure S20). Then, we investigated the OER property of Mo 4 B 6 F 5 O.…”

Section: Chemsuschemmentioning

confidence: 99%

M₄B₆X₆ as a New Family of High‐Efficient Electrocatalysts: The Role of Surface Reconstruction in Water Oxidization

Bai

Shen

et al. 2022

ChemSusChem

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Searching for highly-efficient electrocatalysts for water splitting has been greatly endowed due to the huge demand for green energy sources. Two-dimensional (2D) materials are widely explored for the purpose because of their unique physical and chemical properties, abundant active sites, and easy fabrication.Here, we present a new family of 2D M 4 B 6 X 6 (2D Boridenes) and investigate their physical and chemical properties for their potential applications into electrocatalysis based on firstprinciples calculations. We demonstrate that 2D M 4 B 6 X 6 (M = Cr, Mo, and W; X = O and F) are dynamically, thermodynamically, and mechanically stable, and show intriguing electronic and catalytic properties. Importantly, we find that M 4 B 6 O 6 are intrinsically active for oxygen evolution reaction (OER). Our results demonstrate that: (1) the adsorbate-escape mechanism dominates the OER process with a low overpotential of 0.652 V on Cr 4 B 6 O 6 ; (2) the partial surface-oxidization can improve the catalytic performance of M 4 B 6 F 6 dramatically; and (3) the surface reconstruction greatly affects the OER performance of M 4 B 6 X 6 . Our findings illustrate that the surface reconstruction is critical to the OER activity, which may provide a new strategy on the design of 2D materials for electrocatalysis and offer theoretical insight into the catalytic mechanism.

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“…The phenomena can decrease the chances of electron-hole (e-h) recombination, which is helpful for the migration and separation of photogenerated e-h pairs to obtain luminous energy. [22,23] Type-II AI 3 (A ¼ As, Sb) [24] and green phosphorene/MoSe 2 [25] vdW heterostructures are potential candidates for photocatalysts and excitonic solar cell material. Their PCEs are between 18 and 21%.…”

Section: Introductionmentioning

confidence: 99%

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

Zhao

Han

Jia

et al. 2022

Physica Rapid Research Ltrs

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As an effective means to adjust the properties of 2D materials, type‐II van der Waals (vdW) heterostructures have been under extensive research due to their significantly reduced carrier recombination probability and extended carrier lifetime. Herein, stable vdW heterostructures based on arsenic phosphorus (AsP) and transition metal dichalcogenides are designed. The geometry, electronic, and optical properties for type‐II AsP/MX2 heterostructures (M = Mo, W; X = S, Se) by first‐principle calculations are systematically explored and their application in solar cell materials is predicted. AsP/MX2 heterostructures are indirect semiconductors with the quasiparticle bandgap ranging from 1.49 to 2.02 eV. They effectively widen the light absorption of AsP monolayers in visible and ultraviolet regions. It is worth noting that AsP/WSe2 heterostructure can form a built‐in electric field (0.832 eV Å−1) and have a minor exciton binding energy (0.22 eV), suggesting that it is a potential solar cell material. The power conversion efficiency is more than 15%. The results will provide a theoretical basis for sustainable energy applications of AsP‐based vdW heterostructures in the future.

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Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr₂CT₂ (T = O, F) with MoSe₂ and WSe₂

Abstract: Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

Cited by 80 publications

References 70 publications

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga₂SSe/CN vdW Heterostructures

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga₂SSe/CN vdW Heterostructures

M₄B₆X₆ as a New Family of High‐Efficient Electrocatalysts: The Role of Surface Reconstruction in Water Oxidization

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

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Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

Abstract: Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

Cited by 80 publications

References 70 publications

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga2SSe/CN vdW Heterostructures

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga2SSe/CN vdW Heterostructures

M4B6X6 as a New Family of High‐Efficient Electrocatalysts: The Role of Surface Reconstruction in Water Oxidization

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

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Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr₂CT₂ (T = O, F) with MoSe₂ and WSe₂

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga₂SSe/CN vdW Heterostructures

Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga₂SSe/CN vdW Heterostructures

M₄B₆X₆ as a New Family of High‐Efficient Electrocatalysts: The Role of Surface Reconstruction in Water Oxidization