相关论文: Binding energy and nature of the orbitals in fluor…
We report on theoretical investigations of the spin-orbit coupling effects in fluorinated graphene. First-principles density functional calculations are performed for the dense and dilute adatom coverage limits. The dense limit is…
The fluorination of mono- and bi-layer graphene have been studied by means of ab-initio DFT calculations. The stability of CF$_x$ systems are found to depend on both the F coverage and on the position of the F atoms regarding the C…
A suspended layer made up of ferromagnetically ordered spins could be created between two mono/multilayer graphene through intercalation. Stability and electronic structure studies show that, when fluorine molecules are intercalated between…
We present a joint experiment-theory study on the role of fluorine adatoms in spin and momentum scattering of charge carriers in dilute fluorinated graphene and bilayer graphene. The experimental spin-flip and momentum scattering rates and…
A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…
Based on the results of first-principles calculations we demonstrate that significant distortion of graphene sheets caused by adsorption of fluorine atoms leads to the formation of metastable patterns for which the next step of fluorination…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
We analyze the origin of spin-orbit coupling (SOC) in fluorinated graphene using Density Functional Theory (DFT) and a tight-binding model for the relevant orbitals. As it turns out, the dominant source of SOC is the atomic spin-orbit of…
We perform a comparative study of the spin relaxation by spin-orbit coupling induced from adatoms (hydrogen and fluorine) in graphene. Two methods are applied, giving consistent results: a full quantum transport simulation of a graphene…
In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for…
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…
Density functional modeling of atomic structure and calculation of electronic structure of one-side one-sublattice functionalized graphene (graphone) are performed for hydrogen and fluorine adatoms. Shown that using of fluorine for…
The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds,…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…
The spin-orbit couplings (SOCs) of hydrogenated and fluorinated graphenes are calculated from the first principles method. It is found that the SOC-induced band splittings near their Fermi energies can be significantly enhanced to the order…
We study the magnetic properties in the vicinity of a single carbon defect in a monolayer of graphene. We include the unbound $\sigma$ orbital and the vacancy induced bound $\pi$ state in an effective two-orbital single impurity model. The…
Spin transitions driven by a periodically varying electric potential in dilute fluorinated graphene quantum dots are investigated. Flakes of monolayer graphene are considered as well as electrostatic electron traps induced in bilayer…
A new model for graphene, epitaxially grown on silicon carbide is proposed. Density functional theory modelling of epitaxial graphene functionalization by hydrogen, fluorine and phenyl groups has been performed with hydrogen and fluorine…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…