相关论文: Gate-dependent vacancy diffusion in graphene

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…

Recently, an intriguing doping dependence of the exchange energies in the bilayer manganites $La_{2-2x}Sr_{1+2x}Mn_2O_7$ has been observed in the neutron scattering experiments. The intra-layer exchange only weakly changed with doping while…

First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have…

Regular nanoscale perforations in graphene (graphene antidot lattices, GAL) are known to lead to a gap in the energy spectrum, thereby paving a possible way towards many applications. This theoretical prediction relies on a perfect…

Charge carriers in the quantum Hall regime propagate via one-dimensional conducting channels that form along the edges of a two-dimensional electron gas. Controlling their transmission through a gate-tunable constriction, also called…

Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…

When two-dimensional van der Waals materials are stacked to build heterostructures, moir\'e patterns emerge from twisted interfaces or from mismatch in lattice constant of individual layers. Relaxation of the atomic positions is a direct,…

In graphene, where the electron-electron scattering is dominant, electrons collectively act as a fluid. This hydrodynamic behaviour of charge carriers leads to exciting nonlinear phenomena such as solitary waves and shocks, among others. In…

We theoretically calculate the impurity-scattering induced resistivity of twisted bilayer graphene at low twist angles where the graphene Fermi velocity is strongly suppressed. We consider, as a function of carrier density, twist angle, and…

The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…

The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are…

We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…

We investigate quantum tunneling of charge carriers through a periodic superlattice in twisted bilayer graphene (TBG) with rectangular potential barriers, including the presence of a defect, using a low-energy continuum model. Transmission…

We model the quantum Hall effect in heterostructures made of two gapped graphene stripes with different gaps, $\Delta_1$ and $\Delta_2$. We consider two main situations, $\Delta_1=0,\Delta_2\neq0$ and $\Delta_1=-\Delta_2$. They are…

To minimize parasitic doping effects caused by uncontrolled material adsorption, graphene is often investigated under vacuum. Here we report an entirely unexpected phenomenon occurring in vacuum systems, namely strong n-doping of graphene…

We use our theory of periodized discrete elasticity to characterize defects in graphene as the cores of dislocations or groups of dislocations. Earlier numerical implementations of the theory predicted some of the simpler defect groupings…

The study of vacancies in graphene is a topic of growing interest. A single vacancy induces a localized stable charge of order unity interacting with other charges of the conductor through an unscreened Coulomb potential. It also breaks the…

We consider a discrete model of a graphene sheet with atomic interactions governed by a harmonic approximation of the 2nd-generation Brenner potential that depends on bond lengths, bond angles, and two types of dihedral angles. A continuum…

In this paper, interstitial migration generated by scattering with a mobile breather is investigated numerically in a Frenkel-Kontorova one-dimensional lattice. Consistent with experimental results it is shown that interstitial diffusion is…

We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecule like F4-TCNQ and electropositive metals like K dope graphene p- and n-type respectively. These dopants are expected…