Related papers: First Principles Study of Electronic Structure and…
We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…
We investigate the influence of grain boundaries (GBs), line defects (LDs), and chirality on thermal transport in graphene using non-equilibrium Green's functions. At room temperature the ballistic thermal conductance is ~4.2 GW/m^2/K, and…
Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $\theta$,…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
Graphene grown by chemical vapor deposition (CVD) is the most promising material for industrial-scale applications based on graphene monolayers. It also holds promise for spintronics; despite being polycrystalline, spin transport in CVD…
Graphene is well known for its extraordinary mechanical properties combining brittleness and ductility. While most mechanical studies of graphene focused on the strength and brittle fracture behavior, its ductility, plastic deformation, and…
Graphene, a two-dimensional honeycomb lattice of carbon atoms, is of great interest in (opto)electronics and plasmonics and can be obtained by means of diverse fabrication techniques, among which chemical vapor deposition (CVD) is one of…
We study the electronic transport properties of dual-gated bilayer graphene devices. We focus on the regime of low temperatures and high electric displacement fields, where we observe a clear exponential dependence of the resistance as a…
In this study, sub-angstrom spatial resolution is achieved in mapping and spectroscopy of atoms and bonds within polygonal grain boundaries (GBs) of graphite using Scanning Tunneling Microscopy (STM). Robust van Hove singularities (VHS) are…
Using first-principles quantum transport simulations, based on the nonequilibrium Green function formalism combined with density functional theory (NEGF+DFT), we examine changes in the total and local electronic currents within the plane of…
We investigate charge transport in pentacene-graphene nanojunctions employing density functional theory (DFT) electronic structure calculations and the Landauer transport formalism. The results show that the unique electronic properties of…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
We demonstrate insights into the three-dimensional structure of defects in graphene, in particular grain boundaries, obtained via a new approach from two transmission electron microscopy images recorded at different angles. The structure is…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Perturbations of the two dimensional carbon lattice of graphene, such as grain boundaries, have significant influence on the charge transport and mechanical properties of this material. Scanning tunneling microscopy measurements presented…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
The electronic transport properties of two junctions (BGB, GBG) made of borophene (B) and graphene (G) are investigated. Using the transfer matrix method with Chebyshev polynomials, we have studied single and multiple barriers in a…