Electronic properties and applications of MXenes: a theoretical review

Abstract

Recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, so called MXenes, has brought new opportunity to materials science and technology. This review highlights the computational attempts that have been made to understand the physics and chemistry of this very promising family of advanced two-dimensional materials, and to exploit their novel and exceptional properties for electronic and energy harvesting applications.

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References in corpus (12)

• Topological Insulators with Inversion Symmetry
• Lithium Diffusion in Graphitic Carbon
• OH terminated two-dimensional transition metal carbides and nitrides (MXenes) as ultralow work function materials
• Quantum anomalous Hall effect and related topological electronic states
• Monolayer MXenes: promising half-metals and spin gapless semiconductors
• Enhanced Thermoelectric Performance and Anomalous Seebeck Effects in Topological Insulators
• Large-Gap Two-Dimensional Topological Insulator in Oxygen Functionalized MXene
• Topological insulators in ordered double transition metals M${}_2^{\prime }$M$"$C${}_2$ (M${}^{\prime }$= Mo, W; M$"$= Ti, Zr, Hf) MXenes
• Nearly Free Electron States in MXenes
• First-principles study of hydrogen storage over Ni and Rh doped BN sheets
• Superconductivity of monolayer Mo${}_2$C: the key role of functional groups
• Dirac points with giant spin-orbit splitting in the electronic structure of two-dimensional transition-metal carbides

Cited by in corpus (27)

• Recent advances in MXenes: from fundamentals to applications
• Insights into exfoliation possibility of MAX phases to MXenes
• Novel MAB phases and insights into their exfoliation into 2D MBenes
• Solution-processed two-dimensional materials for next-generation photovoltaics
• Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators
• Theoretical realization of Mo2P, a novel stable 2D material with superionic conductivity and attractive optical properties
• Interfacial charge transfer and interaction in the MXene/TiO2 heterostructures
• Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials
• Mutual modulation via charge transfer and unpaired electrons of catalyt-ic site for superior intrinsic activity of N2 reduction: from high-throughput computations assisted with machine learning perspective
• Theoretical Prediction of the Robust Intrinsic Half-Metallicity in Ni2N MXene with Different Types of Surface Terminations
• Fermiology and Band Structure of Oxygen-Terminated Ti3C2Tx MXene
• Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X=O, F, OH; T=C, S, N
• Fermiology of two-dimensional titanium carbide and nitride MXenes
• Variation in interface strength of Silicon with surface engineered Ti3C2 MXenes
• 2D-Double transition metal MXenes for spintronics applications: surface functionalization induced ferromagnetic half-metallic complexes
• Sc2CX (X=N2, ON, O2) MXenes as a promising anode material: A first-principles study
• The effect of mixed termination composition in Sc, Ti, and V-based MXenes
• Topological Phase Transition Induced by Image Potential States in MXenes: A Theoretical Investigation
• Simple linear response model for predicting energy band alignment of two-dimensional vertical heterostructure
• $\text{Ab initio}$ prediction of a two-dimensional variant of the iridate IrO${}_2$
• Structure and Elastic properties of Titanium MXenes: evaluation of COMB3, REAXFF and MEAM force fields
• High-speed ionic synaptic memory based on two-dimensional titanium carbide MXene
• Magneto-thermoelectricty of anisotropic two-dimensional materials
• Exploring functionalized Zr${}_2$N and Sc${}_2$N MXenes as superconducting candidates with $\text{ab initio}$ calculations
• Synthesis and Electronic Structure of a Crystalline Stack of MXene Sheets
• Prediction of a Novel 2D Porous Boron Nitride Material with Excellent Electronic, Optical and Catalytic Properties
• Physical Pictures for Quasisymmetry in Crystals