相关论文: Gate-dependent vacancy diffusion in graphene
We calculate the diffusion barrier of fluorine adatoms on doped graphene in the diluted limit using Density Functional Theory. We found that the barrier $\Delta$ strongly depends on the magnitude and character of the graphene's doping…
We show that the substitutional vacancy in graphene forms a dynamical Jahn-Teller center. The adiabatic potential surface resulting from the electron-lattice coupling was computed using density-functional methods and subsequently the…
A single-atom vacancy defect and its array in graphene and graphite were considered to be one candidate carrying the room-temperature ferromagnetism. Applying density functional theory to a single-atom vacancy in graphene-nano-ribbon (GNR),…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
In this communication we present together four distinct techniques for the study of electronic structure of solids : the tight-binding linear muffin-tin orbitals (TB-LMTO), the real space and augmented space recursions and the modified…
Graphene's exceptional mechanical properties are crucial for its integration into advanced technological applications. However, real-world synthesis and functionalization processes introduce structural modifications that can compromise its…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
In the present work, we investigate how structural defects in graphene can change its transport properties. In particular, we show that breaking of the sublattice symmetry in a graphene monolayer overcomes the Klein effect, leading to…
Contrary to most materials, graphene exhibits a negative thermal expansion coefficient (TEC), i.e it contracts when heated. This contraction is due to the thermal excitation of low energy out-of-plane vibration modes. These flexural modes…
In a two orbital double exchange model we formulate Jahn-Teller coupled charge density wave in one electron per lattice site limit. Softening of Jahn-Teller phonons corresponding to distortion modes $Q_2$ or $Q_3$ associated with perfect…
The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely…
Hydrodynamic electrons in high-mobility graphene devices have demonstrated great potential in establishing an electronic analogue of relativistic quantum fluid in solid-state systems. One of the key requirements for observing viscous…
We study the scattering of graphene quasiparticles by topological defects, represented by holes, pentagons and heptagons. For the case of holes, we obtain the phase shift and found that at low concentration they appear to be irrelevant for…
We investigate the conductivity of graphene sheet deformed over a gate. The effect of the deformation on the conductivity is twofold: The lattice distortion can be represented as pseudovector potential in the Dirac equation formalism,…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
We study the scattering of graphene quasiparticles by topological defects, represented by holes, pentagons and heptagons. For the case of holes, we obtain the phase shift and found that at low concentration they appear to be irrelevant for…
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…
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…
We investigate electronic transport in the nitrogen-doped graphene containing different configurations of point defects: singly or doubly substituting N atoms and nitrogen-vacancy complexes. The results are numerically obtained using the…