相关论文: Multi-modal Spectroscopic Study of Surface Termina…

MXenes are a family of 2D transition metal carbides and nitrides with remarkable properties and great potential for energy storage and catalysis applications. However, their oxidation behavior is not yet fully understood, and there are…

Tuning the electronic and magnetic properties of a material through strain engineering is an effective strategy to enhance the performance of electronic and spintronic devices. Recently synthesized two-dimensional transition metal carbides…

Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…

As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface…

We present models of surfaces of crystals in an environment where molecular beam epitaxy (MBE) and related methods of crystal growth like atomic layer epitaxy (ALE) can be performed. Besides detailed models of reconstructed (001) surfaces…

In the present work, the electronic and vibrational properties of both pristine V$_2$C and fully-terminated V$_2$CT$_2$ (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of…

In this study, we investigate the finite-temperature magnetic properties of Sm2Fe17Nx (x = 0,3) using an effective spin model constructed based on the information obtained by first-principles calculations. We find that assuming the…

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…

The class of two-dimensional metal carbides and nitrides known as MXenes offer a distinct manner of property tailoring for a wide range of applications. The ability to tune the surface chemistry for expanding the property space of MXenes is…

Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated by using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are intrinsic half-metals, while other structures have antiferromagnetic…

Suspended Bernal-stacked graphene multilayers up to an unexpectedly large thickness exhibit a broken-symmetry ground state, whose origin remains to be understood. Here we show that a finite-temperature second order phase transition occurs…

Two-dimensional Cr2N MXene as well as the surface-passivated Cr2NF2, Cr2N(OH)2 and Cr2NO2 are investigated by using density functional theory. The Cr2N is an anti-ferromagnetic metal. The F atom or OH group-passivation does not change the…

MXenes are a set of two-dimensional transition metal carbides and nitrides that offer many potential applications in energy storage and electronic devices. As an important parameter to design new electronic devices, we investigate the work…

The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…

Transition-metal dichalcogenide IrTe2 has attracted attention because of striped lattice, charge ordering and superconductivity. We have investigated the surface structure of IrTe2, using low energy electron diffraction (LEED) and scanning…

Two-dimensional and van der Waals ferromagnets are ideal platform to study low dimensional magnetism and proximity effects in van der Waals heterostructures. Their ultimate two dimensional character offers also the opportunity to easily…

MXenes, a new class of two dimensional materials with several novel properties, are usually prepared from their MAX phases by etching out the A element using strong chemical reagents. This results in passivation of the surfaces of MXene…

We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density…

Polycrystalline CrTe1-xSex samples were prepared using the conventional solid-state reaction technique and characterized by x-rad diffraction, temperature- and field- dependent magnetization for possible use in magnetocaloric cooling.…

Topochemically transforming layered non-van der Waals solid into two dimensional (2D) materials involves selective etching reactions with atomic precision. The element-specific, structure-sensitive etching at nanoscale urgently requires…