Related papers: Trivalent ion overcharging on electrified graphene
The recent discovery of superconductivity and magnetism in trilayer rhombohedral graphene (RG) establishes an ideal, untwisted platform to study strong correlation electronic phenomena. However, the correlated effects in multilayer RG have…
By means of Density Functional Theory calculations we evaluate several lithium carbonate - graphite interface models as a prototype of the Solid Electrolyte Interphase capping layer on graphite anodes in lithium-ion batteries. It is found…
Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…
We analyze the effect of screening provided by the additional graphene layer in double layer graphene heterostructures (DLGs) on transport characteristics of DLG devices in the metallic regime. The effect of gate-tunable charge density in…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and charge density waves. We present a low-temperature scanning…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
Several modern technologies for energy storage and conversion are based on the screening of electric charge on the surface of porous electrodes by ions in an adjacent electrolyte. This so-called electric double layer (EDL) exhibits an…
Recent work investigated graphene's hydrogenation with independent control of the electric field, E, and charge density, n, in the crystal and showed that the process is controlled by n. Here, we demonstrate layer-selective…
We induce surface carrier densities up to $\sim7\cdot 10^{14}$cm$^{-2}$ in few-layer graphene devices by electric double layer gating with a polymeric electrolyte. In 3-, 4- and 5-layer graphene below 20-30K we observe a logarithmic upturn…
We separate localization and interaction effects in epitaxial graphene devices grown on the C-face of a 4H-SiC substrate by analyzing the low temperature conductivities. Weak localization and antilocalization are extracted at low magnetic…
In this study, we present an effective tight-binding model for an accurate description of the lowest energy quadruplet of conduction band in a ferromagnetic CrX$_3$ monolayer, tuned to the complementary \textit{ab initio} density functional…
Using extensive room-temperature molecular dynamics simulations, we investigate selective aqueous cation trapping and permeation in graphene-embedded 18-crown-6 ether pores. We show that in the presence of suspended water-immersed…
Charge inversion occurring for smeared-out ions is accompanied by an oscillatory charge density profile, indicating a layering of an alternating charge. The layering effect, however, is not coextensive with charge inversion, and charge…
We have extended the classical over-barrier model to simulate the neutralization dynamics of highly charged ions interacting under grazing incidence with conducting and insulating surfaces. Our calculations are based on simple model rates…
We compute ionic free energy adsorption profiles at aqueous graphene interface by developing a self-consistent approach. To do so, we design a microscopic model for water and put the liquid on an equal footing with the graphene described by…
Interfacial electron-transfer (ET) reactions underpin the interconversion of electrical and chemical energy. Pioneering experiments showed that the ET rate depends on the Fermi Dirac distribution of the electronic density of states (DOS) of…