相关论文: N-functionalized Ti2C MXene as high-performance ad…
Recent advances in scanning probe techniques rely on the chemical functionalization of the probe-tip termination by a single molecule. The success of this approach opens the tantalizing prospect of introducing spin sensitivity through the…
Although Ti2N and Ti belong to different crystal systems and Bravais lattices, we show that N intercalation in Hexagonal Close-Packed (HCP) Ti can lead to the formation of Ti2N by diffusionless displacement of Ti atoms, which is a…
MXenes, a family of layered transition metal carbides and nitrides, have shown great promise for use in emerging electrochemical energy storage devices, including batteries and supercapacitors. MXene surfaces are terminated by mixed -O, -F…
HCN is among the most commonly detected molecules in star- and planet-forming regions. It is of broad interest as a tracer of star-formation physics, a probe of nitrogen astrochemistry, and an ingredient in prebiotic chemical schemes.…
Electrochemically mediated selective adsorption is an emerging electrosorption technique that utilizes Faradaically enhanced redox active electrodes, which can adsorb ions not only electrostatically, but also electrochemically. The superb…
Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…
Light-trapping mechanisms with plasmonics are an excellent way to increase the efficiency of photovoltaics. Plasmonic dimer-shaped nanoparticles are effective in light absorption and scatterings, and there is hardly any research on dimer…
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
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…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
Over the past few years, ionic conductors have gained a lot of attention given the possibility to implement them in various applications such as supercapacitors, batteries or fuel cells as well as for resistive memories. Especially, layered…
MXenes are a rapidly growing family of 2D materials that exhibit a highly versatile structure and composition, allowing for significant tuning of the material properties. These properties are, however, ultimately limited by the surface…
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…
Scanning Probe Microscopy is used to study and quantify the nanoscale electric phenomena in the two classes of oxide systems, namely transport at electroactive grain boundaries and surface behavior of ferroelectric materials. Scanning…
We achieve high detectivity terahertz sensing using a silicon nitride nanomechanical resonator functionalized with a metasurface absorber. High performances are achieved by striking a fine balance between the frequency stability of the…
In this work we provide an in-depth analysis of the sensing mechanisms of $NO_{2}$ by lead-sulfide nanocrystals (PbS-NCs). A detailed model for the sorption mechanism is proposed, and the correlation is established between experimental…
We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…
Topological superconductors (TSCs) are unconventional superconductors with bulk superconducting gap and in-gap Majorana states on the boundary that may be used as topological qubits for quantum computation. Despite their importance in both…