Related papers: Density functional theory based study of graphene …
Graphene, the atomic-thin layer of carbon atoms, was first isolated on an insulating substrate in 2004 by two groups in Manchester University [1, 2] and Columbia [3]. Those milestone experiments established the Dirac nature of the charge…
The paper presents the author view on spin-rooted properties of graphene supported by numerous experimental and calculation evidences. Dirac fermions of crystalline graphene and local spins of graphene molecules are suggested to meet a…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density analysis using density-functional theory shows that the…
Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical…
We address the intrinsic polarisation and screening of external electric field in a broad range of ordered and twisted configurations of multilayer graphene, using an ab initio approach combining density functional theory and the Wannier…
The remarkable properties of graphene stem from its two-dimensional (2D) structure, with a linear dispersion of the electronic states at the corners of the Brillouin zone (BZ) forming a Dirac cone. Since then, other 2D materials have been…
We report the preparation of the interface between graphene and the strong Rashba-split BiAg$_2$ surface alloy and investigatigation of its structure as well as the electronic properties by means of scanning tunneling…
A remarkable manifestation of the quantum character of electrons in matter is offered by graphene, a single atomic layer of graphite. Unlike conventional solids where electrons are described with the Schrodinger equation, electronic…
Superlattices (SLs) in monolayer and bilayer graphene, formed by spatially periodic potential variations, lead to a modified bandstructure with extra finite-energy and zero-energy Dirac fermions with tunable anisotropic velocities. We…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
We investigate the electronic, thermal, and optical characteristics of graphene like SiC$_x$ structure using model calculations based on density functional theory. The change in the energy bandgap can be tuned by the Si atomic…
The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
Angle-resolved photoemission and X-ray diffraction experiments show that multilayer epitaxial graphene grown on the SiC(000-1) surface is a new form of carbon that is composed of effectively isolated graphene sheets. The unique rotational…
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…
Bilayer graphene (BLG) is semiconductor whose band gap and properties can be tuned by various methods such as doping or applying gate voltage. Here, we show how to tune electronic properties of BLG by intercalation of transition metal (TM)…
We analyze the effect of screening provided by the additional graphene layer in double layer graphene heterostructures (DLGs) on transport characteristics of DLG devices in the metallic regime. The effect of gate-tunable charge density in…
We study the effects of disorder in the electronic properties of graphene multilayers, with special focus on the bilayer and the infinite stack. At low energies and long wavelengths, the electronic self-energies and density of states…