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Electrostatic gating lies in the heart of modern FET-based integrated circuits. Usually, the gate electrode has to be placed very close to the conduction channel, typically a few nanometers, in order to achieve efficient tunability.…
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…
Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum confined states in atomically well-defined graphene nanostructures remains an…
In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
Density functional theory (DFT) can be quite advantageous in advancing the field of catalysis because of the microscopic insights it provides, and thus can guide experimental searches of novel catalysts. Several recent works have…
Quantum dots (QDs), embedded in supercapacitors (S-C) cells exhibited capacitance amplification that peaked at certain QD concentration. More than 2.5 peak amplification was demonstrated with cyclic voltammetry (C-V) at a scan rate of 0.1…
We found an intrinsic redistribution of charge arises between epitaxial graphene, which has intrinsically n-type doping, and an undoped substrate. In particular, we studied in detail epitaxial graphene layers thermally elaborated on…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use a…
The quantum entanglement phenomenon was demonstrated to operate on a bipartite entangled system composed of two single layers of graphene embedded in an electrolytic medium (which did not permit the transport of electrons) and subjected to…
Recent low-temperature electron transport experiments in high-quality graphene rely on a technique of doped graphene leads, where the coupling between the graphene flake and its metallic contacts is increased by locally tuning graphene to…
Graphene is a material of great potential in a broad range of applications, for each of which specific tuning of the materials properties is required. This can be achieved, for example, by covalent functionalization. We have exploited two…
We show theoretically that graphene, which exhibits a massless Dirac like spectrum for its electrons, can exhibit unconventional Kondo effect that can be tuned by an experimentally controllable applied gate voltage. We demonstrate the…
Monolayer graphene exhibits many spectacular electronic properties, with superconductivity being arguably the most notable exception. It was theoretically proposed that superconductivity might be induced by enhancing the electron-phonon…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…