Related papers: Structural, chemical and dynamical trends in graph…
The generalized tight-binding model, with the exact diagonalization method, is developed to investigate optical properties of graphene in five kinds of external fields. The quite large Hamiltonian matrix is transferred into the band-like…
The strong interest in graphene has motivated the scalable production of high quality graphene and graphene devices. Since large-scale graphene films synthesized to date are typically polycrystalline, it is important to characterize and…
We present a graph theory-based method to characterise flow defects and structural shifts in condensed matter. We explore the connection between dynamical properties, particularly the recently introduced concept of ''softness'', and…
The rich physics of magic angle twisted bilayer graphene (TBG) results from the Coulomb interactions of electrons in flat bands of non-trivial topology. While the bands' dispersion is well characterized, accessing their topology remains an…
Graphene is a two-dimensional carbon material which exhibits exceptional properties, making it highly suitable for a wide range of applications. Practical graphene fabrication often yields a polycrystalline structure with many inherent…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
We consider the tight-binding approximation for the description of energy bands of graphene, together with the standard Boltzmann's transport equation and constant relaxation time, an expression for the conductivity was obtained. We…
Graphene is a new material that exhibits remarkable properties from both fundamental and applied issues. This is a 2D matter system whose physical and mechanical features have been approached by using tight binding model, first principle…
Interfaces between lamellar and disordered phases, and grain boundaries within lamellar phases, are investigated employing a simple Landau free energy functional. The former are examined using analytic, approximate methods in the weak…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
Recent experiments report the existence of ferromagnetic and superconducting fluctuations in graphite at unexpectedly high temperatures. The interplay of disorder and interactions in a 2D graphene layer is shown to give rise to a rich phase…
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…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
Systems that can be described with the same mathematical models that account for the properties of electrons in graphene are known as graphene-like systems. These include magnons, photons, polaritons, acoustic waves, and electrons in…
The nonlinear optical and optoelectronic properties of graphene with the emphasis on the processes of harmonic generation, frequency mixing, photon drag and photogalvanic effects as well as generation of photocurrents due to coherent…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Twisted and rope-like assemblies of filamentous molecules are common and vital structural elements in cells and tissue of living organisms. We study the intrinsic frustration occurring in these materials between the two-dimensional…
We analyze the thermal fluctuations of a narrow graphene nanoribbon. Using a continuum, membrane-like model we study the height-height correlation functions and the destabilization modes corresponding to two different boundaries conditions:…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…