Janus PtSSe-based van der Waals heterostructures for direct Z-scheme photocatalytic water splitting

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 66, P. 268 - 277

Published: April 13, 2024

Language: Английский

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Photocatalytic properties of anisotropic β-PtX₂ (X = S, Se) and Janus β-PtSSe monolayers

Physical Chemistry Chemical Physics, Journal Year: 2022, Volume and Issue: 24(36), P. 22289 - 22297

Published: Jan. 1, 2022

The highly efficient photocatalytic water splitting process to produce clean energy requires novel semiconductor materials achieve a high solar-to-hydrogen conversion efficiency. Herein, the properties of anisotropic β-PtX2 (X = S, Se) and Janus β-PtSSe monolayers were investigated based on density functional theory. small cleavage for β-PtS2 (0.44 J m-2) β-PtSe2 (0.40 endorses possibility mechanical exfoliation from their respective layered bulk materials. calculated results revealed that have an appropriate bandgap (∼1.8-2.6 eV) enclosing redox potential, light absorption coefficient (∼104 cm-1), exciton binding (∼0.5-0.7 eV), which facilitates excellent visible-light-driven performance. Remarkably, inherent structural anisotropy leads carrier mobility (up ∼5 × 103 cm2 V-1 S-1), leading fast transport photogenerated carriers. Notably, required external potential realize hydrogen evolution reaction oxygen processes with efficiency (∼16%) (∼18%) makes them promising candidates solar applications.

Language: Английский

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Janus β-Te₂X (X = S, Se) monolayers for efficient excitonic solar cells and photocatalytic water splitting

Journal of Materials Chemistry C, Journal Year: 2023, Volume and Issue: 11(3), P. 1173 - 1183

Published: Jan. 1, 2023

In this work, we have investigated the novel 2D allotropes i.e ., β-Te 2 X (X = S, Se) using first-principles calculations and study their potential applications in light harvesting devices.

Language: Английский

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First-principles study on the optoelectronic and photocatalytic properties of the C2h-Janus Al2XY(X/Y S, Se and Te) monolayers

Materials Today Chemistry, Journal Year: 2024, Volume and Issue: 35, P. 101913 - 101913

Published: Jan. 1, 2024

Language: Английский

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Search on stable binary and ternary compounds of two-dimensional transition metal halides

2D Materials, Journal Year: 2024, Volume and Issue: 11(2), P. 025022 - 025022

Published: Feb. 6, 2024

Abstract Ab initio driven density functional theory-based high throughput simulations have been conducted to search for stable two-dimensional (2D) structures based on transition metal halides. Binary MeX 2 and MeXY (Me—transition element, X Y–Cr, Br, I, where ≠ Y) 2D in two structural polymorphic modifications, which are 1T-phase 1H-phase, studied. The main stability criteria, such as heat formation energy, elasticity constants, phonon spectra the following ab molecular dynamics used determine of studied compounds. It has shown that 35 32 comply with given criteria. Photocatalytic properties these investigated. Based calculated band gap size E g , work function Ф electron affinity χ it found among all compounds 13 16 promising photocatalysts water splitting. However, only 7 solar-to-hydrogen (STH) efficiency overcome 10% threshold, is a critical parameter solar hydrogen generation be an economically viable resource. Among 1T-CdI 1H-VBr possess STH 11.58% 17.23%. In case MeXY, efficiencies 22.79% (1T-ZnClI), 15.20% (1T-CdClI), 22.13% (1T-ZnBrI), 12.11% (1T-CdBrI) 19.76% (1H-VClBr). Moreover, result this work, comprehensive publicly available database, containing detailed calculation parameters fundamental discovered halides, created.

Language: Английский

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A Comparative DFT Study of Bandgap Engineering and Tuning of Structural, Electronic, and Optical Properties of 2D WS2, PtS2, and MoS2 between WSe2, PtSe2, and MoSe2 Materials for Photocatalytic and Solar Cell Applications

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2023, Volume and Issue: 34(1), P. 322 - 335

Published: Aug. 24, 2023

Language: Английский

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Prediction of direct Z-scheme H and H́-phase of MoSi2N4/MoSX (X = S, Se) van der Waals heterostructures: A promising candidate for photocatalysis

Chemical Engineering Journal, Journal Year: 2023, Volume and Issue: 470, P. 144239 - 144239

Published: June 20, 2023

Language: Английский

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Materials Nanoarchitectonics at Dynamic Interfaces: Structure Formation and Functional Manipulation

Materials, Journal Year: 2024, Volume and Issue: 17(1), P. 271 - 271

Published: Jan. 4, 2024

The next step in nanotechnology is to establish a methodology assemble new functional materials based on the knowledge of nanotechnology. This task undertaken by nanoarchitectonics. In nanoarchitectonics, we architect material systems from nanounits such as atoms, molecules, and nanomaterials. terms hierarchy structure harmonization function, created nanoarchitectonics has similar characteristics organization biosystems. Looking at actual biofunctional systems, dynamic properties interfacial environments are key. other words, interfaces important for production bio-like highly systems. this review paper, will be discussed, looking recent typical examples. particular, basic topics “molecular manipulation, arrangement, assembly” “material production” discussed first two sections. Then, following section, “fullerene assembly: zero-dimensional unit advanced materials”, discuss how various structures can very nanounit, fullerene. above examples demonstrate versatile possibilities architectonics interfaces. last these tendencies summarized, future directions discussed.

Language: Английский

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Janus XMPYS (X=Se, Te; M=Mo, W; Y Al, Ga) monolayers with enhanced spintronic properties and boosted solar-to-hydrogen efficiency for photocatalytic water splitting

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 72, P. 506 - 520

Published: May 30, 2024

Language: Английский

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Harnessing intrinsic electric fields in 2D Janus MoOX (X=S, Se, and Te) monolayers for enhanced photocatalytic hydrogen evolution

International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 68, P. 566 - 574

Published: April 30, 2024

Two-dimensional (2D) Janus monolayers, distinguished by their intrinsic vertical electric fields, emerge as highly efficient and eco-friendly materials for advancing the field of hydrogen evolution reactions (HER). In this study, we explore, first time, potential viability oxygenation phase two-dimensional transition metal dichalcogenides MoOX (X = S, Se, Te) monolayers an exceptionally photocatalyst production. Based on first-principles computations, demonstrate that all three exhibit semiconductor behavior, characterized a band gap ranging from 0.66 to 1.55 eV. This narrow renders proposed at absorbing light within visible region. Excitingly, introduction electrostatic difference ΔΦ has granted us ability surpass conventional bandgap limit (Eg≥1.23). Consequently, favorable alignment with respect vacuum level. Moreover, calculated solar-to-hydrogen efficiency envisaged monolayer exceeds established theoretical limit. Particularly, MoOTe emerges infrared-light-driven photocatalyst, demonstrating remarkable up 25,21% when considering entire solar spectrum. A thorough examination Gibbs free energy differences across these revealed values during are significantly smaller approach optimum, in contrast parental dichalcogenides. Our results conclusively establish exceptional photocatalysts reactions. Notably, efficacy is demonstrated even lack co-catalysts or sacrificial agents.

Language: Английский

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