Related papers: Atomistic potential for graphene and other sp$^2$ …
Due to its fourfold spin-valley degeneracy, graphene in a strong magnetic field may be viewed as a four-component quantum Hall system. We investigate the consequences of this particular structure on a possible, yet unobserved, fractional…
Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…
Preparing graphene and its derivatives on functional substrates may open enormous opportunities for exploring the intrinsic electronic properties and new functionalities of graphene. However, efforts in replacing SiO$_{2}$ have been greatly…
In this paper, the validity and accuracy of three interatomic potentials and the continuum shell model of Ghaffari and Sauer [1] are investigated. The mechanical behavior of single-layered graphene sheets (SLGSs) under uniaxial stretching,…
We address the question of how small can the quasiparticle decay rate be at low energies in undoped graphene, where kinematical constraints are known to prevent the decay into particle-hole excitations. For this purpose, we study the…
Classical thermal transport theories that preserve rotational symmetry, predict strong anharmonic scattering of out-of-plane lattice vibrational modes called flexural phonons in flat suspended graphene sheets. Such strong scattering…
The in-plane acoustic phonon scattering in graphene is solved by considering fully inelastic acoustic phonon scatterings in two-dimensional (2D) Dirac materials for large range of temperature ($T$) and chemical potential ($\mu$). Rigorous…
Graphene demonstrated potential for practical applications owing to its excellent electronic and thermal properties. Typical graphene field-effect transistors and interconnects built on conventional SiO2/Si substrates reveal the breakdown…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
We develop a hyperelastic constitutive model for graphene --- describing in-plane deformations involving both large isotropic and deviatoric strains --- based on the invariant-theoretic approach to representation of anisotropic functions.…
It has long been an ultimate goal to introduce chemical doping at the atomic level to precisely tune properties of materials. Two-dimensional materials have natural advantage because of its highly-exposed surface atoms, however, it is still…
In this paper, a new heterostructure based on the hybridization of graphene-LiF layers with a nonlinear material is introduced and studied. The numerical results are depicted and discussed in detail. A high value of FOM (FOM=24.5) at the…
Under which conditions do the electrical transport properties of one-dimensional (1D) carbon nanotubes (CNTs) and 2D graphene become equivalent? We have performed atomistic calculations of the phonon-limited electrical mobility in graphene…
We present theoretical description of the Casimir interaction in graphene systems which is based on the Lifshitz theory of dispersion forces and the formalism of the polarization tensor in (2+1)-dimensional space-time. The representation…
Magneto-Raman scattering experiments from the surface of graphite reveal novel features associated to purely electronic excitations which are observed in addition to phonon-mediated resonances. Graphene-like and graphite domains are…
Lattice deformations couple to the low energy electronic excitations of graphene as vector fields similar to the electromagnetic potential \cite{SA02b,VKG10}. The suggestion that certain strain configurations would be able to induce pseudo…
Hybrids of graphene and two dimensional transition metal dichalcogenides (TMDC) have the potential to bring graphene spintronics to the next level. As we show here by performing first-principles calculations of graphene on monolayer…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
We compare the three most commonly used scanning probe techniques to obtain a reliable value of the work function in graphene domains of different thickness. The surface potential (SP) of graphene is directly measured in Hall bar geometry…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…