相关论文: The Ground State of Graphene and Graphene Disorder…
The density of states, $\varrho(E)$, of graphene is investigated within the tight binding (H\"uckel) approximation in the presence of vacancies. They induce a non-vanishing density of zero modes, $n_\text{zm}$, that act as midgap states:…
Graphene is a material with potential applications in electric, thermal, and mechanical fields, and has seen significant advancements in growth methods that facilitate large-scale production. However, defects during growth and transfer to…
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…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
We calculate the carrier density dependent ground state properties of graphene in the presence of random charged impurities in the substrate taking into account disorder and interaction effects non-perturbatively on an equal footing in a…
We present a study of different models of local disorder in graphene. Our focus is on the main effects that vacancies -- random, compensated and uncompensated --, local impurities and substitutional impurities bring into the electronic…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…
We investigate the effects of vacancies, disorder and sublattice polarization on the electronic properties of a monolayer graphene in the quantum Hall regime. Energy spectra as a function of magnetic field and the localization properties of…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
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…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
We develop a theory for the compressibility and quantum capacitance of disordered monolayer and bilayer graphene including the full hyperbolic band structure and band gap in the latter case. We include the effects of disorder in our theory,…
This work is focused in the stability and magnetic properties of complex graphene multivacancy systems, studied by Density Functional Theory calculations. The removal of a sequence of carbon atoms -i.e. the complementary figure- leads to…
Graphane is a layered material consisting of a sheet of hydrogenated graphene, with a C:H ratio of 1:1. We study isotopic effects in the properties of chair graphane, where H atoms alternate in a chairlike arrangement on both sides of the…
Grain boundaries (GBs) are ubiquitous in large-scale graphene samples, playing a crucial role in their overall performance. Due to their complexity, they are usually investigated as model structures, under the assumption of a fully relaxed…
We calculate the ground-state energy of Dirac electrons in graphene in the presence of disorder. We take randomly distributed charged impurities at a fixed distance from the graphene sheet and surface fluctuations (ripples) as the main…