Related papers: Substrate-induced structures of bismuth adsorption…
One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the…
Optical excitations of monolayer bismuthene present the rich and unique absorption spectra. The threshold frequency is not equal to an indirect energy gap, and it becomes zero under the critical electric field. The frequency, number,…
A single-walled carbon nanotube presents a seamless cylindrical graphene surface and is thus an ideal adsorption substrate for investigating the physics of atoms and molecules in two dimensions and approaching the one-dimensional limit.…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that all functionalized structures have topological insulating (TI)…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
Bosonic atoms deposited on atomically thin substrates represent a playground for exotic quantum many-body physics due to the highly-tunable, atomic-scale nature of the interaction potentials. The ability to engineer strong interparticle…
This article presents a novel approach for designing dual-band absorbers based on graphene and metallic metasurfaces for terahertz and mid-infrared regimes, respectively. The absorbers are composed of a two-dimensional (2D) array of square…
We study the mechanics of pressurized graphene membranes using an experimental configuration that allows the determination of the elasticity of graphene and the adhesion energy between a substrate and a graphene (or other two-dimensional…
We report on a room-temperature photodetector utilizing semimetal bismuth nanowire arrays coupled with graphene. The structural flatness and high electron mobility of graphene exhibit great potential for future generations of electronic…
Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
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)…
Computer simulations are employed to investigate the adsorption mechanisms of ethane on both homogeneous and inhomogeneous substrates. For homogeneous surfaces, the full range of surface phase transitions - from incomplete to complete…
We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied voltage. An analytical model is developed that describes the…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Motivated by the recent discoveries of superconductivity in bilayer and trilayer graphene, we theoretically investigate superconductivity and other interaction-driven phases in multilayer graphene stacks. To this end, we study the density…
The magneto-optical absorption properties of graphene multilayers are theoretically studied. It is shown that the spectrum can be decomposed into sub-components effectively identical to the monolayer or bilayer graphene, allowing us to…
Graphene-based vertical heterostructures, particularly stacks incorporated with other layered materials, are promising for nanoelectronics. The stacking of two model Dirac materials, graphene and topological insulator, can considerably…