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Efficient water transport through nanostructure membranes is essential for advancing filtration and desalination technologies. In this study, we investigate the flow of water through molybdenum disulfide (MoS$_{2}$) nanopores of varying…
MoS2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next generation electronic and electro-optical devices. Here we have…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Nanomaterials are prone to influence by chemical adsorption because of their large surface to volume ratios. This enables sensitive detection of adsorbed chemical species which, in turn, can tune the property of the host material. Recent…
We describe a photogating effect in mono- and few-layer MoS2, which allows the control of the charge carrier density by almost two orders of magnitude without electrical contacts. Our Raman studies are consistent with physisorbed…
Electronic and dielectric properties of vapor-phase grown MoS_{2} have been investigated in metal/MoS_{2}/silicon capacitor structures by capacitance-voltage and conductancevoltage techniques. Analytical methods confirm the MoS_{2} layered…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
A novel system containing nanoporous materials and carbonate ions is proposed, which is capable to capture CO2 from ambient air simply by controlling the amount of water (humidity) in the system. The system absorbs CO2 from the air when the…
A microscopic physical analysis of the various resistive effects involved in the electronic detection of single biomolecules in a nanopore of a MoS2 nanoribbon is presented. The analysis relies on a combined experimental-theoretical…
The shift in water security demands improvements in alternative solutions such as saltwater desalination. One of the most efficient technologies in this scope is the reverse osmosis systems, a technology based on a membrane separation…
Solvents are an essential element in the production and processing of two-dimensional (2D) materials. For example, the liquid phase exfoliation of layered materials requires a solvent to prevent the resulting monolayers from re-aggregating,…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
We report a simple technique for the selective etching of bilayer and monolayer MoS$_2$. In this work, chosen regions of MoS$_2$ were activated for oxygen adsorption and reaction by the application of low doses of He$^+$ at 30 keV in a gas…
Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…
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…
MoS2 is one of the important members of transition metal dichalogenides which is emerging as a potential 2D atomically thin layered material for low power electronic and opto-electronic applications. However, for MoS2 a critical fundamental…