相关论文: Configuration- and concentration-dependent electro…
The electronic properties of aluminum-doped graphenes enriched by multi-orbital hybridizations are investigated using first-principles calculations. The feature-rich electronic structures exhibit the quasi-rigid red shifts of the…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
The $\pi$-electronic structure of graphene in the presence of a modulated electric potential is investigated by the tight-binding model. The low-energy electronic properties are strongly affected by the period and field strength. Such a…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
We have investigated the way in which the concentration and distribution of adatoms affect the geometric and electronic properties of graphene. Our calculations were based on the use of first principle under the density functional theory…
A number of interesting properties of graphene and graphite are postulated to derive from the peculiar bandstructure of graphene. This bandstructure consists of conical electron and hole pockets that meet at a single point in momentum (k)…
A theoretical framework, which is under the first-principles calculations, is developed to fully explore the dramatic changes of essential properties due to the silicon-atom chemical modifications on monolayer graphenes. For the…
The low energy spectrum of a zigzag graphene ribbon contains two gapless bands with highly non-linear dispersion, $\epsilon(k)=\pm |\pi-k|^W$, where $W$ is the width of the ribbon. The corresponding states are located at the two opposite…
The electronic properties of graphene may be changed from semimetallic to semiconducting by introducing perforations (antidots) in a periodic pattern. The properties of such graphene antidot lattices (GALs) have previously been studied…
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the…
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…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
A theoretical study of the DOS, resistivity and thermal conductivity of a metallized epitaxial graphene with impurities and structural inhomogeneous of the short-range order type is performed. The conditions for the appearance and…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…
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…