Related papers: Molecular adsorption in graphene with divacancy de…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
First-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au nanotubes (Au(5, 3) and Au(5, 5)). For CO adsorption,…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
Starting from the planar molecule 1,3,5-trihydroxybenzene, Du et al. reported synthesizing one of a couple of possible 2D materials: graphenylene or 3-carbophene. 3-carbophene is a member of a novel class of two-dimensional covalent organic…
Strains strongly affect the properties of low-dimensional materials, such as graphene. By combining in situ, in operando, reflection high energy electron diffraction experiments with first-principles calculations, we show that large…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
Understanding defect effect on carrier dynamics is essential for both fundamental physics and potential applications of transition metal dichalcogenides. Here, the phenomenon of oxygen impurities trapping photo-excited carriers has been…
We describe the reversible intercalation of Na under graphene on Ir(111) by photo-dissociation of a previously adsorbed NaCl overlayer. After room temperature evaporation, NaCl adsorbs on top of graphene forming a bilayer. With a…
We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
Recent experimental observations have reported that, rather than randomly distributed, nitrogen atoms may prefer to be located on one of the two sub-lattices of graphene. It has been suggested that such a preference may present a possible…
First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…
The effect of increased electron-density (from adsorbed Li atoms) in polyacenes and in nano-ribbons with zig-zag edge is discussed in terms of resonance theoretical considerations and in terms edge-localized frontier molecular orbitals. The…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Graphene has been recognized as a promising gas sensing material. The response of graphene-based sensors can be radically improved by introducing defects in graphene using, e. g., metal or metal oxide nanoparticles. We have functionalised…
Here, we report on controlling strain in graphene by trapping molecules at the graphene-substrate interface, leveraging molecular dipole moments. Spectroscopic and transport measurements show that strain correlates with the dipole moments…
Graphene is a fascinating 2D material that is being widely investigated for use in electronic devices due to its unique electronic and materials properties. Also, because of its high thermal stability and inertness, it is considered a…
We use electron transport to characterize monolayer graphene - multilayer MoS2 heterostructures. Our samples show ambipolar characteristics and conductivity saturation on the electron branch which signals the onset of MoS2 conduction band…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…