Related papers: Interaction of oxygen with pristine and defective …
By extracting the permittivity of monolayer MoS2 from experiments, the optical absorption of monolayer MoS2 prepared on top of one-dimensional photonic crystal (1DPC) or metal films is investigated theoretically. The 1DPC and metal films…
Colloidal zinc oxide (ZnO) nanoparticles are frequently used in the field of organic photovoltaics for the realization of solution-producible, electron-selective interfacial layers. Despite of the widespread use, there is a lack of detailed…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to investigate the electronic, optical and topological properties…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Due to high surface to volume ratio and tunable band gap, 2 Dimensional (2D) layered materials such as MoS2, is good candidate for gas sensing applications. This research mainly focuses on variation of Density of States (DOS) of MoS2…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties of the adsorbed ions. We show that diffusion coefficients…
By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
Semiconducting monolayer of 2D material are able to concatenate multiple interesting properties into a single component. Here, by combining opto-mechanical and electronic measurements, we demonstrate the presence of a partial 2H-1T phase…
We show how to correctly extract from the ellipsometric data the surface susceptibility and the surface conductivity that describe the optical properties of monolayer $\rm MoS_2$. Theoretically, these parameters stem from modelling a…
Despite its relevance in numerous natural and industrial processes, the solubility of molecular oxygen has never been directly measured in capillary condensed liquid water. In this article, we measure oxygen solubility in liquid water…
We reveal numerically and experimentally that dielectric resonance can enhance the absorbance and emission of monolayer MoS$_2$. By quantifying the absorbance of the Si disk resonators and the monolayer MoS$_2$ separately, a model taking…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
Gas sensing mechanism of H2S, NH3, NO2 and NO toxic gases on transition metal dichalcogenides based Janus MoSSe monolayers are investigated using the density functional theory. The pristine and defect included MoSSe layers are considered as…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Two dimensional materials offer a path forward for smaller and more efficient devices. Their optical and electronic properties give way to beat the limits set in place by Moore's Law. Plasmon are the collective oscillations of electrons and…
The concentration of nanosheet suspensions is an important technological parameter which is commonly measured by optical spectroscopy using the absorption coefficient to transform absorbance into concentration. However for all 2D materials,…
Physisorbed atoms on the surface of interstellar dust grains play a central role in solid state astrochemistry. Their surface reactivity is one source of the observed molecular complexity in space. In experimental astrophysics, the high…