相关论文: MXene's Surface Functionalization Patterns and The…

The transition-metal dichalcogenide (TMDC) in the family of $\mathrm{MX}_2$ ($\mathrm{M}=\mathrm{Mo},\mathrm{W}$; $\mathrm{X}=\mathrm{S},\mathrm{Se}$) and the graphene monolayer are atomically thin semiconductors and semimetal,…

MXenes are two-dimensional materials with a rich set of remarkable chemical and electromagnetic properties, the latter including saturable absorption and intense surface plasmon resonances. To fully harness the functionality of MXenes for…

Multi-layer Ti3C2Tx coatings have demonstrated an outstanding wear performance with excellent durability due to beneficial tribo-layers formed. However, the involved formation processes dependent on the tribological conditions and coating…

Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…

Transition-metal dichalcogenides (WTe$_2$ and MoTe$_2$) have drawn much attention, recently, because of the nonsaturating extremely large magnetoresistance (XMR) observed in these compounds in addition to the predictions of likely type-II…

The nucleation of graphene on a transition metal (TM) surface, either on a terrace or near a step edge, is systematically explored using density functional theory (DFT) calculations and applying the two-dimensional (2D) crystal nucleation…

MXenes' tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of Sc$_2$CX (X=N$_2$, ON, O$_2$) MXenes to act as the active anode materials in Na-ion based…

The photothermal properties of MXenes originate from their high free electron concentration, which drives localized surface plasmon resonance (LSPR). However, their intrinsic electron concentration is limited by suboptimal d-orbital…

Understanding the effect of chemical composition on the strength of magnetic interactions is key to the design of magnets with stronger exchange interactions. The magnetic divalent first-row transition metal (TM) thiocyanates are a class of…

The family of two-dimensional transition metal carbides, so called MXenes, has recently found new members with ordered double transition metals M$'_2$M$"$C$_2$, where M$'$ and M$"$ stand for transition metals. Here, using a set of…

Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…

Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and…

We present a density functional theory study of the carrier-density and strain dependence of magnetic order in two-dimensional (2D) MAX$_3$ (M= V, Cr, Mn, Fe, Co, Ni; A= Si, Ge, Sn, and X= S, Se, Te) transition metal trichalcogenides. Our…

Some of the materials are more affected by oxidation than others. To elucidate the oxidation-induced degradation mechanisms in transition metal chalcogenides, the chemical effects in single layer MoS$_2$ and MoTe$_2$ were studied in situ in…

Semiconducting MXenes are an intriguing two-dimensional (2D) material class with promising electronic and optoelectronic properties. Here, we focused on recently prepared Hf-based MXenes, namely Hf$_3$C$_2$O$_2$ and Hf$_2$CO$_2$. Using the…

Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…

We have investigated structure, electronic, and magnetic properties of metal-terminated zigzag graphene nanoribbons (M-ZGNRs) by first-principles calculations. Two families of metal terminations are studied: (1) 3d-transition metals (TMs)…

Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals.…