Related papers: MXene's Surface Functionalization Patterns and The…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
The optical conductivity and the relevant electronic excitation processes are investigated in topologically-nontrivial MXenes, Mo$_2$HfC$_2$O$_2$ and W$_2$HfC$_2$O$_2$, utilizing first-principles calculation and effective model analysis.…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
Recent advances in nanoscale fabrication enable atomic-scale manipulation of two-dimensional (2D) materials by introducing engineered pores and perforations. This provides new opportunities to tailor functional properties of 2D materials…
Magnetic MXenes are turning out to be an important family of materials for exploring 2D magnetism. However, investigations into the inter-dependence of layer thickness, stacking patterns and magnetism in these materials, from a microscopic…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular…
We have performed a structural analysis of the Ni K-edge XANES spectrum of a square planar coordination complex, Ni-tetramesitylporphyrin, Ni(II)TMP, in dilute toluene solution. The fit of the spectrum was carried out in the frame of the…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
The effects of strain and hydrogenation on the electronic and magnetic properties of monolayers of Ta based dichalcogenides (TaX2; X = S, Se, Te) are investigated using density-functional theo-ry. We predict a complex scenario of…
Two-dimensional van der Waals heterostructures are potential game changers both in understanding the fundamental physics and in the realization of various devices that exploit magnetism at the nanoscale. Multiferroic heterostructures…
Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify…
The high electrical conductivity and good chemical stability of MXenes offer hopes for their use in many applications, such as wearable electronics, energy storage, or electromagnetic interference shielding. While their optical, electronic…
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
Two-dimensional (2D) transition metal carbides and nitrides (MXenes) are a large family of materials actively studied for various applications, especially in the field of energy storage. To date, MXenes are commonly synthesized by etching…
Multiterminal measurements have typically been employed to examine electronic properties of strongly correlated electronic materials such as transition metal oxides without the influence of contact effects. In contrast, in this work we…
There is growing interest in transitioning electronic components and circuitry from stiff and rigid substrates to more flexible and stretchable platforms, such as thin plastics, textiles, and foams. In parallel, the push for more…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
MXenes have attracted considerable attention in recent years owing to their two-dimensional (2D) layered structures with various functionalities similar to those of graphene and transition metal dichalcogenides. To open a new application…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…