Related papers: Multi-modal Spectroscopic Study of Surface Termina…
The surface of three-dimensional materials provides an ideal and versatile platform to explore quantum-confined physics. Here, we systematically investigate the electronic structure of Na-intercalated CrTe2, a van der Waals antiferromagnet,…
We present a zinc-blende lattice gas model of II-VI(001) surfaces, which is investigated by means of Kinetic Monte Carlo (KMC) simulations. Anisotropic effective interactions between surface metal atoms allow for the description of, e.g.,…
An extended study of the superconducting and normal-state properties of various as-grown and post-annealed RbxFe2-ySe2 single crystals is presented. Magnetization experiments evidence that annealing of RbxFe2-ySe2 at 413 K, well below the…
This study reports first synthesis of MXene-derived co-existing phases. New family of two-dimensional materials such as Ti3C2 namely MXene, having transition metal forming hexagonal structure with carbon atoms have attracted tremendous…
We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…
MXenes represent one of the largest class of 2D materials with promising applications in many fields and their properties tunable by the surface group composition. Raman spectroscopy is expected to yield rich information about the surface…
Electric and thermoelectric properties of strictly monolayer MoS$_2$ films, which are grown using a novel micro-cavity based CVD growth technique, have been studied under diverse environmental and annealing conditions. Resistance of a…
Surface and strain engineering are among the cheaper ways to modulate structure property relations in materials. Due to their compositional flexibilities, MXenes, the family of two-dimensional materials, provide enough opportunity for…
The chemical bonding in the carbide core and the surface chemistry in a new group of transition-metal carbides Tin+1Cn-Tx (n=1,2) called MXenes have been investigated by surface-sensitive valence band X-ray photoelectron spectroscopy.…
MXenes are a family two-dimensional transition metal carbide and nitride materials, which often exhibit very good metallic conductivity and are thus of great interest for applications in, e.g., flexible electronics, electrocatalysis, and…
Despite the interest in MXenes in the last decade, all of the MXenes reported have a random mixture of surface terminations (-O, -OH, -F). In addition, restacked films have turbostratic disorder and often contain ions, solvent, and other…
Interactions of two-dimensional MXene sheets and electron beam of (scanning) transmission electron microscope are studied via first-principles calculations. We simulated the knock-on displacement threshold for Ti$_3$C$_2$ MXene sheet via ab…
The surface of a Cr2O3 (0001) film epitaxially grown on Cr undergoes an unusual reentrant sequence of structural phase transitions. In order to understand the underlying microscopic mechanisms, the structural and magnetic properties of the…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing,…
The interfacial behavior of quantum materials leads to emergent phenomena such as two dimensional electron gases, quantum phase transitions, and metastable functional phases. Probes for in situ and real time surface sensitive…
The topographic and electronic structure of cleaved SrTiO3(001) surfaces were studied, employing samples that either had or had not been coated with Ti on their outer surfaces prior to fracture. In both cases, SrO- and TiO2-terminated…
Hidden order in URu$_2$Si$_2$ has remained a mystery now entering its 4th decade. The importance of resolving the nature of the hidden order has stimulated extensive research. Here we present a detailed characterization of different surface…
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…
The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity…