Revealing structural, mechanical, and electronic properties of M<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si87.svg" display="inline" id="d1e1055"><mml:msub><mml:mrow/><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:math>C<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si88.svg" display="inline" id="d1e1063"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> (M = Sc, Ti, Zr, Mo, Hf, and W) MXene monolayers based on first-princip

Chibani, Hosayn; Yahi, Hakima; Arshad, Nafeesa; Ouettar, Chaouki

doi:10.1016/j.cocom.2022.e00713

Cited by 14 publications

(2 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Overall energy obtained for spin‐polarized state is about 70 meV per unit lower than the nonpolarized 42 . Structural features of transition metal carbides in their ground state is evaluated by Chibani et al 43 using GGA approximation with PBE, but the results obtained through this analysis have some errors so they used GGA + U approximation. They have calculated the equilibrium lattice constant “a” and layer thickness “d” (it is the distance between top‐most and bottom‐most atom in the monolayer) using this theoretical approach.…”

Section: Properties Of Zirconium‐based Mxenesmentioning

confidence: 99%

Recent advances in synthesis and properties of zirconium‐based MXenes for application in rechargeable batteries

Thomas¹,

Cherusseri

2023

Energy Storage

View full text Add to dashboard Cite

Advancement in the field of nanoscience and nanotechnology has envisaged the development of novel materials for a better human life. Nanomaterials have attracted the scientific research for the past three decades and are widely explored for multifunctional applications. Research is ongoing to understand the properties of various emerging nanomaterials such as MXenes, MBenes, transition metal dichalcogenides, black phosphorous, and so forth to name a few. Among the various layered two‐dimensional (2D) materials, transition metal carbides/nitrides/carbonitrides (collectively known as MXenes) have received profound interest due to their exciting physical and chemical properties. Among the MXene family, titanium‐based MXenes have been explored the most. But the research on non‐titanium‐based MXenes are still in the developing stage. Zirconium (Zr)‐based MXenes are the emerging materials having peculiar characteristics. Herein, we discuss the syntheses, properties, and application of Zr‐based MXenes. Initially, the MAX phases of Zr‐based MXenes are discussed. Further, the synthesis of Zr‐based MXenes by various methods are included. Furthermore, the applications of Zr‐based MXenes in rechargeable batteries such as lithium‐ion batteries, sodium‐ion batteries, potassium‐ion batteries, and so forth are reviewed.

show abstract

Section: Properties Of Zirconium‐based Mxenesmentioning

confidence: 99%

Recent advances in synthesis and properties of zirconium‐based MXenes for application in rechargeable batteries

Thomas¹,

Cherusseri

2023

Energy Storage

View full text Add to dashboard Cite

show abstract

“…2D materials are suitable to create highly sensitive and quick-responding sensors because of their high surface-to-volume ratio and superior electrical properties [62]. Therefore, the main goal of this work is to investigate the structural, electronic band structures, and optical properties as the absorption coefficient, conductivity, and refractive index of YOX (X=F, Cl, Br) two-dimensional materials using the first-principle technique based on density functional theory (DFT) [63,64,65,66,67]. The paper is classified as follows: behind this introduction, Section 2 contains the computational details and technique theory, which is employed to compute the electronic and optical properties.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

Barhoumi

2024

Preprint

View full text Add to dashboard Cite

The study of 2D materials is an active field. Here we investigate the electronic band structures of 2D YOX (F, Cl, Br) in three magnetic orders, including ferromagnetic and antiferromagnetic. Their optical properties are calculated employing first-principles calculations. The cohesive energies of 2D YOX obtained are comparable to those of two-dimensional graphene. Our two-dimensional single-layer structures demonstrate no unstable phonon modes, indicating they are dynamically stable. Our HSE calculations show that these materials are wide-band-gap semiconductors. The charge and spin densities are localized on the Y atoms. The spin-up and spin-down contributions are symmetrical in NM, FM, and AFM magnetic orders, and there are forbidden states between valence and conduction bands. This shows that YOX exhibits a non-magnetic behaviour. The Eg energies obtained with the magnetic order FM and AFM on all atoms are similar to those obtained in the case of the magnetic order FM and AFM only on the Y atoms. Besides, these systems become transparent when the incident light’s frequency exceeds the plasma frequency (30.00 eV), and a strong absorption appears in their spectrum. Our findings demonstrate that the tunable bandgaps and atomic-level thickness of the two-dimensional compound materials make them attractive candidates for numerous applications, such as electronics, optoelectronics, sensors, and flexible devices.

show abstract

MXene‐Based Semiconductor Materials for Various Applications in Photocatalysis Field

Yi,

Chen,

Zhao

et al. 2024

Energy Tech

View full text Add to dashboard Cite

The escalating issues of energy crises and environmental pollution have drawn increasing attention for photocatalysis as a green and sustainable solution. In this context, the emergence of MXene materials has injected new vitality into the field of photocatalysis. These materials are garnering significant interest due to their rich surface functional groups, interlayer interactions, and tunable interlayer spacing. Hence, this review provides an overview of the role of MXene materials in photocatalytic technology, using various theoretical simulations analysis methods on these MXene materials and the various applications involved in photoreduction of CO2 to the valuable products, photocatalytic H2 evolution from water splitting, photodegradation of organic contaminants, and so forth. Furthermore, the current challenges and potential directions are discussed for perfecting the photocatalysis application of MXene materials. It is sincerely hoped that this review will stimulate more research attention to meet the needs of practical applications in the future.

show abstract

Revealing structural, mechanical, and electronic properties of M4C3 (M = Sc, Ti, Zr, Mo, Hf, and W) MXene monolayers based on first-princip

Cited by 14 publications

References 43 publications

Recent advances in synthesis and properties of zirconium‐based MXenes for application in rechargeable batteries

Recent advances in synthesis and properties of zirconium‐based MXenes for application in rechargeable batteries

First-principles study of electronic band structures in three magnetic orders and optical properties of YOX (F, Cl, Br) two-dimensional system employing density functional theory

MXene‐Based Semiconductor Materials for Various Applications in Photocatalysis Field

Contact Info

Product

Resources

About