Revealing the key factors affecting the anode performance of metal-ion batteries: a case study of boron carbide monolayers

Journal of Materials Chemistry A, Год журнала: 2024, Номер 12(40), С. 27703 - 27711

Опубликована: Янв. 1, 2024

This study has employed boron carbide monolayers to reveal the key factors affecting anode performance of metal-ion batteries.

Язык: Английский

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Stacking-dependent and electric field-driven electronic properties and band alignment transitions in γ-GeSe/Ga₂SSe heterostructures: a first-principles study

Nanoscale Advances, Год журнала: 2024, Номер unknown

Опубликована: Дек. 12, 2024

In this work, we present a comprehensive investigation into the electronic properties and contact behavior of γ-GeSe/Ga 2 SSe heterostructures using first-principles calculations.

Язык: Английский

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Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices

Next Materials, Год журнала: 2023, Номер 1(4), С. 100042 - 100042

Опубликована: Окт. 13, 2023

Using first−principles DFT calculations and taking into account the impact of in−plane biaxial strain, we thoroughly explore optical, electronic, mechanical, transport, photocatalytic properties Al2OS/Ga2SSe vdWH. The most stable configuration vdWH is mechanically, thermally dynamically stable. Moreover, gives rise to an indirect semiconductor band gap (2.34 eV). forms type−II alignment, indicating that photogenerated carriers are spatially separated due internal electric field, thus enhancing performance. results show under strain ± 4% at pH = 0 a promising candidate for water splitting. More importantly, it was found ΔGH (−0.18 eV) smaller than those monolayers. has remarkably higher electrical conductivity corresponding monolayers in n − type doping region, responsible large power factor suitable Seebeck coefficient, making thermoelectric device applications. It worth noting offers important theoretical guidance development next−generation optoelectronics, solar energy devices.

Язык: Английский

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Tunable covalent benzo-heterocyclic rings constructed using two-dimensional conjugated polymers for visible-light-driven water splitting

Nanoscale, Год журнала: 2023, Номер 15(46), С. 18883 - 18890

Опубликована: Янв. 1, 2023

Developing highly efficient, stable, and cost-effective two-dimensional (2D) conjugated polymers (CPs) for overall water splitting (OWS) is critical producing clean renewable hydrogen energy, yet it remains a great challenge. Here, we designed eight 2D CPs through the topological assembly of diacetylene benzene-derived molecular linkers that can offer active sites oxygen evolution reactions, explored their structural, electronic, optical, photocatalytic OWS properties by performing first-principles computations. It shown incorporating benzo-heterocyclic rings into significantly modulate electronic structures broaden spectral absorption, suitable visible-light-driven OWS. Remarkably, range screening criteria, including stability, band structures, edge alignments, activity, found CP-4 based on benzotrifuran spontaneously trigger in neutral environment under its own light-induced bias, eliminating need sacrificial agents or cocatalysts. Specifically, HER site primarily located at moieties, while OER mainly concentrated rings. Moreover, ideal STH efficiency was estimated to be 13.87%, highlighting potential as prospective photocatalyst large-scale industrial Our findings open door rational design novel polymer photocatalysts

Язык: Английский

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Effect and mechanism analysis of surface hydrogenation and fluorination on the electronic properties of th-GeC₂

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(20), С. 14734 - 14744

Опубликована: Янв. 1, 2024

Hydrogenation and fluorination can realize the interconversion of metallic-semiconductor characteristics, tailored band structures, electronic properties in th-GeC 2 . The σ + π double bonds determine

Язык: Английский

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A Type-I van der Waals Heterostructure formed by Monolayer WS2 and Trilayer PdSe2

Nanoscale, Год журнала: 2024, Номер 16(46), С. 21471 - 21481

Опубликована: Янв. 1, 2024

Two-dimensional (2D) heterostructures, formed by stacking 2D semiconductors through the van der Waals force, have been extensively studied recently.

Язык: Английский

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Theoretical insights into Z-scheme BAs/GeC van der Waals heterostructure for high-efficiency solar cell

RSC Advances, Год журнала: 2024, Номер 14(53), С. 39625 - 39635

Опубликована: Янв. 1, 2024

Illustration of the Z-scheme BAs/GeC heterostructure mechanism for photovoltaic applications, demonstrating efficient charge separation and electron-hole recombination suppression under illumination, leading to enhanced energy conversion performance.

Язык: Английский

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Enhanced photocatalytic hydrogen production of the S-scheme GeC/β-ZrNBr heterostructure-based ceramics by external electric field

Applied Surface Science, Год журнала: 2024, Номер unknown, С. 162194 - 162194

Опубликована: Дек. 1, 2024

Язык: Английский

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The electronic structure of a strongly bound sandwich MoS₂–WS₂heterobilayer

Physical Chemistry Chemical Physics, Год журнала: 2023, Номер 25(29), С. 19834 - 19844

Опубликована: Янв. 1, 2023

First of all, we show that two kinds sandwich bilayers (BLs) are dynamically, thermally, and mechanically stable, which degenerate p-type materials with intercalated Ca atoms, i.e., Nb-doped MoS2 homobilayers (HoBLs) WS2-MoS2 heterobilayers (HtBLs) 25% Nb content. Specifically, their interlayer bindings five times stronger than van der Waals interactions in pristine counterparts. Both them semiconductors indirect band gaps the visible region within HSE06 exchange-correlation functional. Depending upon presence absence centrosymmetry, they display interesting spin-valley coupling effects such a way opposite hidden spin polarization or splitting is observed at k-points. They can be easily engineered into direct gap under compressive (>2%) strain along zigzag direction even an explicit consideration giant splitting. Under strain, satisfy thermodynamic conditions for bifunctional catalysis photocatalytic water In addition, photoholes BLs subjected to lower overpotentials those oxygen evolution reaction. Electrons holes HtBL separated different layers photon irradiation, allowing it more efficient corresponding HoBL solar energy harvesting.

Язык: Английский

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A New Type-Ii Two-Dimensional Blue-P/Al2so Van Der Waals Heterostructure with the Potential for Photovoltaics and Photocatalysis Applications

Опубликована: Янв. 1, 2023

The enhancement of photocatalytic efficiency in monolayer materials receives a substantial boost through the deliberate construction two-dimensional van der Waals heterostructures. In this work, we introduce novel Blue-P/Al2SO vdW heterostructure rigorous first-principles calculations. forms type-II with an indirect band gap 1.64 eV (PBE) and 2.35 (HSE), exhibits large relative ratio (D), which arises from effective separation photogenerated electron-hole pairs preventing their recombination. We have confirmed its dynamic thermal stability by analyzing phonon spectrum conducting ab-initio molecular dynamics simulations at room temperature. interface generates built-in electric field that expedites reorganization photo-generated holes within Blue-P electrons Al2SO monolayer. Crucially, edges covers water redox potential wide range pH acidic to basic solution, provides positive outlook for experiments aimed preparing it as photocatalyst. Furthermore, our investigations reveal light-absorption ability is relatively strong. highest peak 3x105 cm-1 600 nm wavelength. Consequently, newly designed significant applications solar energy conversion serves promising photocatalyst facilitating process splitting.

Язык: Английский

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