Related papers: Self-consistent model of edge doping in graphene
Controlling the metal-insulator transition in graphene-based material is a crucial topic as it directly impacts its potential applications. Inspired by recent experiments, we study the effects of doping and bond disorder on metal-insulator…
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…
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…
Graphene nanoribbons (GNRs) are natural waveguides for electrons in graphene. Nevertheless, unlike micron-sized samples, conductance is nearly suppressed in these narrow graphene stripes, mainly due to scattering with edge disorder…
Realizing magnetism in graphene/carbon nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising [Y.-W. Son, et al., Nature 444, 347 (2006)]. However,…
We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…
We present an atomistic 3D simulation study of the performance of graphene nanoribbon (GNR) Schottky barrier (SB) FETs and transistors with doped reservoirs (MOSFETs) by means of the self-consistent solution of the Poisson and Schrodinger…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
This work presents a novel approach to describe spectral properties of graphene layers with well defined edges. We microscopically analyze the boundary problem for the continuous Bogoliubov-de Gennes-Dirac (BdGD) equations and derive the…
The topological phases of graphene with spin-orbit coupling, an exchange field, and a staggered-sublattice potential determine the properties of the edge states of the zigzag nanoribbon. In the presence of the Hubbard interaction, the…
Doping is one of the most prominent techniques to alter properties of a given material. Herein, the influence of the electron- and hole-doping on the selected superconducting properties of graphene are considered. In details, the…
Nanoscale control of charge doping in two-dimensional (2D) materials permits the realization of electronic analogs of optical phenomena, relativistic physics at low energies, and technologically promising nanoelectronics. Electrostatic…
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…
We investigate the effect of edges on the intrinsic electron-electron interaction driven d-wave superconducting state in graphene doped close to the van Hove singularity. While the bulk is in a chiral $d_{x^2-y^2}+id_{xy}$ state, the order…
We simulate electron transport through graphene nanoribbons of experimentally realizable size (length L up to 2 micrometer, width W approximately 40 nm) in the presence of scattering at rough edges. Our numerical approach is based on a…
Change of the bonding environment at the free edges of graphene monolayer leads to excess edge energy and edge force, depending on the edge morphology (zigzag or armchair). By using a reactive empirical bond-order potential and atomistic…
Graphene is an attractive electrode material to contact nanostructures down to the molecular scale since it can be gated electrostatically. Gating can be used to control the doping and the energy level alignment in the nanojunction, thereby…
We investigate the effect of edge defects (vacancies) and impurities (substitutional dopants) on the robustness of spin-polarization in graphene nanoribbons (GNRs) with zigzag edges, using density-functional-theory calculations. We found…
We critically discuss the stability of edge states and edge magnetism in zigzag edge graphene nanoribbons (ZGNRs). We point out that magnetic edge states might not exist in real systems, and show that there are at least three very natural…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…