Related papers: Paramagnetic adsorbates on graphene: a charge tran…
We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…
Distribution of charge induced by a gate voltage in a graphene strip is investigated. We calculate analytically the charge profile and demonstrate a strong(macroscopic) charge accumulation along the boundaries of a micrometers-wide strip.…
Understanding interfacial interactions in two-dimensional (2D) heterostructures is essential for advancing optoelectronic and quantum technologies. We investigate metal-organic chemical vapor deposition (MOCVD)-grown WSe$_2$ films (one to…
Motivated by a recent experiment reporting on the possible application of graphene as sensors, we calculate transport properties of 2D graphene monolayers in the presence of adsorbed molecules. We find that the adsorbed molecules, acting as…
Van der Waals heterostuctures, made from stacks of two-dimensional materials, exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling…
Work function-mediated charge transfer in graphene/$\alpha$-RuCl$_3$ heterostructures has been proposed as a strategy for generating highly-doped 2D interfaces. In this geometry, graphene should become sufficiently doped to host surface and…
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…
The transient response of an intrinsic graphene, which is caused by the ultrafast interband transitions, is studied theoretically for the range of pumping correspondent to the saturated absorption regime. Spectral and temporal dependencies…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
We investigate the absorption properties of graphene-based anisotropic metamaterial structures where the metamaterial layer possesses an electromagnetic response corresponding to a near-zero permittivity. We find that through analytical and…
We propose a mechanism to control the interaction between adsorbates on graphene. The interaction between a pair of adsorbates---the change in adsorption energy of one adsorbate in the presence of another---is dominated by the interaction…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
A simple analysis is performed for the absorption properties of graphene; sandwiched between two media. For a proper choice of media and graphene doping/gating one can approach 50-100% absorption in the GHz-THz range for the one atom thick…
We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
We calculate the transport properties of multilayer graphene, considering the effect of multisubband scattering in a high density regime, where higher subbands are occupied by charge carriers. To calculate the conductivity of multilayer…
The global electronic properties of solid-state devices are strongly affected by the microscopic spatial paths of charge carriers. Visualising these paths in novel devices produced by scalable processes would provide a quality assessment…
Van der Waals heterostructures have become a rapidly growing field in condensed matter research, offering a platform to engineer novel quantum systems by stacking different two-dimensional (2D) materials. A diverse range of material…
Due to its exceptional electronic and thermal properties, graphene is a key material for bolometry, calorimetry, and photon detection. However, despite graphene's relatively simple electronic structure, the physical processes responsible…