Related papers: Tunable bandgap and magnetic ordering by adsorptio…
Quantum confinement and interference often generate exotic properties in nanostructures. One recent highlight is the experimental indication of a magnetic phase transition in zigzag-edged graphene nanoribbons at the critical ribbon width of…
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the adatom-dominated…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
In general, there are two major factors affecting bandgaps in nanostructures: (i) the enhanced electron-electron interactions due to confinement and (ii) the modified self-energy of electrons due to the dielectric screening. While recent…
Terahertz (THz) anisotropic absorption in graphene could be significantly modified upon applying a static magnetic field on its ultra-fast 2D Dirac electrons. In general, by deriving the generalized Fresnel coefficients for monolayer…
Graphene nanostructures that support surface plasmons have been utilized to create a variety of dynamically tunable light modulators, motivated by theoretical predictions of the potential for unity absorption in resonantly-excited monolayer…
Recent measurements have shown that a continuously tunable bandgap of up to 250 meV can be generated in biased bilayer graphene [Y. Zhang et al., Nature 459, 820 (2009)], opening up pathway for possible graphene-based nanoelectronic and…
The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
The electronic and optical response of Bernal stacked bilayer graphene with geometry modulation and gate voltage are studied. The broken symmetry in sublattices, one dimensional periodicity perpendicular to the domain wall and out-of-plane…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated…
We show how coupling to an Einstein phonon $\omega_E$ affects the absorption peaks seen in the optical conductivity of graphene under a magnetic field $B$. The energies and widths of the various lines are shifted, and additional peaks arise…
Various properties of water are affected by confinement as the space-filling of the water molecules is very different from bulk water. In our study, we challenged the creation of a stable system in which water molecules are permanently…
Using the Tight Binding (TB) parameters extracted from Density Functional Theory (DFT) and Recursive Green's Function method, it is shown that skewed-zigzag black phosphorous (phosphorene) nanoribbons obtain large and tuneable bandgap in…
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…