Band offset engineering at C<sub>2</sub>N/MSe<sub>2</sub> (M = Mo, W) interfaces

Slassi, Amine

doi:10.1039/d2ra00847e

Cited by 8 publications

(13 citation statements)

References 44 publications

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“…Besides, several studies calculated the band alignment for 2D/2D heterostructures such as h-BN/MoS 2 [54], MoSSe/GaAs [55], In 2 Se 3 /InSe [56] and MoS 2 /C 3 N [57] heterostructures. The band alignment can be used to determine the origin of charge transfer at the heterostructure and that of PtSSe/STO heterostructure was calculated using the feasible method specified for 2D/2D heterostructures [58]. The VB offset (VBO) is given by [58,59] VBO…”

Section: Resultsmentioning

confidence: 99%

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Electronic properties of two dimensional PtSSe/SrTiO₃ Janus Van der Waals heterostructures

Albar,

Sudheer,

Murali

et al. 2023

Electron. Struct.

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The structural stability and electronic properties of two dimensional(2D) PtSSe/SrTiO3 Janus heterostructures were investigated using density functional theory calculations, considering both S and Se terminations into account. Ab-initio thermodynamics simulations revealed that the heterostructure formed with Se/Ti interface termination is more stable with an energy difference of 1.53 eV than the S/Ti termination. In contrast to the semiconducting nature of the free standing monolayers, electronic structure analysis revealed metallic behavior for the PtSSe/SrTiO3 heterostructures. Possible charge transfer scenario is envisaged from SrTiO3 to PtSSe, and type III (broken gap) band alignment is obtained for the heterostructure which is desirable for tunneling applications. The favorable energetic stability of these heterostructures indicate the possibility of realizing them in real-time experimental fabrication, and PtSSe/SrTiO3heterostructures can be promising for energy-efficient future-generation electronics.

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Section: Resultsmentioning

confidence: 99%

“…The band alignment can be used to determine the origin of charge transfer at the heterostructure and that of PtSSe/STO heterostructure was calculated using the feasible method specified for 2D/2D heterostructures [58]. The VB offset (VBO) is given by [58,59] VBO…”

Section: Resultsmentioning

confidence: 99%

Electronic properties of two dimensional PtSSe/SrTiO₃ Janus Van der Waals heterostructures

Albar,

Sudheer,

Murali

et al. 2023

Electron. Struct.

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“…However, the lack of spatial separation between the VBM and CBM states poses a challenge for their practical use, leading to reduced light absorption efficiency due to the recombination of photoinduced electrons and holes. , To tackle this issue, various van der Waals heterostructures based on C 2 N and/or MoS 2 have been investigated. The electronic properties of C 2 N heterostructures, such as C 2 N/InSe and C 2 N/MSe 2 (M = Mo, W), can be significantly altered under vertical strain and electric field. For example, C 2 N/InSe exhibits a transition from type-II to type-I band alignment and an indirect to direct band gap under an electric field or modification of the interlayer distance.…”

Section: Introductionmentioning

confidence: 99%

“…26,27 To tackle this issue, various van der Waals heterostructures based on C 2 N and/or MoS 2 have been investigated. The electronic properties of C 2 N heterostructures, such as C 2 N/InSe 28 and C 2 N/MSe 2 (M = Mo, W), 29 can be significantly altered under vertical strain and electric field. For example, C 2 N/InSe exhibits a transition from type-II to type-I band alignment and an indirect to direct band gap under an electric field or modification of the interlayer distance.…”

Section: ■ Introductionmentioning

confidence: 99%

Strain-Induced Enhanced Performance in 2D C₂N/MoS₂ Heterostructures for Photocatalytic Water Splitting: A Meta-GGA Study

Das,

Patra,

Samal

et al. 2024

ACS Appl. Electron. Mater.

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The development of renewable energy technologies is critical to addressing global challenges, such as climate change and ensuring energy sustainability. One promising approach is photocatalytic water splitting, which converts solar energy into hydrogen fuel. 2D materials, especially van der Waals heterostructures, have shown great potential for enhancing photocatalytic activity. In this study, we investigated the effects of vertical, uniaxial, and biaxial strain on the electronic band gap and band edge positions of the C 2 N/MoS 2 van der Waals heterostructure through first-principles density functional theory using both Perdew−Burke−Ernzerhof (PBE) parameterization-based generalized gradient approximation (GGA) and strongly constrained and appropriately normed (SCAN) meta-GGA functional. Our results indicated that the SCAN functional provided more accurate results for band gap and band alignment, which are close to the experimental values as compared to the PBE functional. We discovered that the heterostructure exhibited a type-II band alignment, which is essential for efficient charge separation. Our calculation also established that the band edge positions straddled the water redox potential under compressive strain, suggesting its usefulness as an efficient photocatalyst to execute hydrogen/oxygen evolution reactions, whereas, for tensile uniaxial and biaxial strains, the band alignment is within the water oxidation/reduction potential. Furthermore, our study established that the meta-GGA SCAN functional yielded results similar to those of computationally expensive hybrid HSE functionals, reducing the computational cost of electronic structure calculations. Our findings provide valuable insights for designing 2D heterostructure devices with improved photocatalytic water-splitting performance.

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“…There are a range of synthesized organic compounds (natural or synthesized) that contain imine or azomethine groups [16] . Schiff bases, di‐imines or bis ‐Schiff bases have a broad biological potential and increased their significance during the past few years [17–23] . These compounds are typically synthesized by the condensation of aliphatic or aromatic aldehydes with primary amines (aliphatic or aromatic) using a catalytic amount of acid or base [24,25] .…”

Section: Introductionmentioning

confidence: 99%

Antioxidant Activity, Molecular Docking and Quantum Studies of New Bis‐Schiff Bases Based on Benzyl Phenyl Ketone Moiety

Ahmad,

Alam,

Khan

et al. 2023

ChemistrySelect

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In the current research work novel bis‐Schiff base products of benzyl phenyl ketone nucleus were synthesized via two step reactions in excellent yields. Using FTIR, EI‐MS and 1H‐NMR spectroscopic procedures, the structures of synthesized derivatives were confirmed and finally evaluated them for DPPH free radical scavenging activity. In the synthetic series, compounds 2 c (IC50=26.11±0.12 μM), 2 b (IC50=30.33±0.22 μM), 2 d (IC50=38.19±0.65 μM), and 2 a (IC50=40.12±0.42 μM) exhibited excellent activity better than standard drug ascorbic acid (IC50=44.01±1.41 μM) while the rest of derivatives revealed good to moderate activity. Frontier molecular orbitals, like HOMO and LUMO, which show charge transfer from molecule to biological transfer, and MEP maps, which show the chemically reactive zone suited for drug action, are calculated using DFT study. Non bonding orbitals (NBO), the electron localization function (ELF) and atoms in molecule (AIM) charges is also calculated. Strong hydrogen bonding interactions with crucial amino acid residues of the peroxidase structure are revealed by the molecular docking analysis of the drug with DPPH for efficient inhibition.

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Band offset engineering at C₂N/MSe₂ (M = Mo, W) interfaces

Abstract: Stacking layered two-dimensional materials in a type-II band alignment block has provided a high-performance method in photocatalytic water-splitting technology.

Cited by 8 publications

References 44 publications

Electronic properties of two dimensional PtSSe/SrTiO₃ Janus Van der Waals heterostructures

Electronic properties of two dimensional PtSSe/SrTiO₃ Janus Van der Waals heterostructures

Strain-Induced Enhanced Performance in 2D C₂N/MoS₂ Heterostructures for Photocatalytic Water Splitting: A Meta-GGA Study

Antioxidant Activity, Molecular Docking and Quantum Studies of New Bis‐Schiff Bases Based on Benzyl Phenyl Ketone Moiety

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Band offset engineering at C2N/MSe2 (M = Mo, W) interfaces

Abstract: Stacking layered two-dimensional materials in a type-II band alignment block has provided a high-performance method in photocatalytic water-splitting technology.

Cited by 8 publications

References 44 publications

Electronic properties of two dimensional PtSSe/SrTiO3 Janus Van der Waals heterostructures

Electronic properties of two dimensional PtSSe/SrTiO3 Janus Van der Waals heterostructures

Strain-Induced Enhanced Performance in 2D C2N/MoS2 Heterostructures for Photocatalytic Water Splitting: A Meta-GGA Study

Antioxidant Activity, Molecular Docking and Quantum Studies of New Bis‐Schiff Bases Based on Benzyl Phenyl Ketone Moiety

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Product

Resources

About

Band offset engineering at C₂N/MSe₂ (M = Mo, W) interfaces

Electronic properties of two dimensional PtSSe/SrTiO₃ Janus Van der Waals heterostructures

Electronic properties of two dimensional PtSSe/SrTiO₃ Janus Van der Waals heterostructures

Strain-Induced Enhanced Performance in 2D C₂N/MoS₂ Heterostructures for Photocatalytic Water Splitting: A Meta-GGA Study