相关论文: Diversified essential properties in halogenated gr…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
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 electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…
Transport measurements have revealed several exotic electronic properties of graphene. The possibility to influence the electronic structure and hence control the conductivity by adsorption or doping with adatoms is crucial in view of…
Understanding and tuning correlated states is of great interest and significance to modern condensed matter physics. The recent discovery of unconventional superconductivity and Mott-like insulating states in magic-angle twisted bilayer…
The electronic properties of van der Waals (vdW) structures can be substantially modified by the moire superlattice potential, which strongly depends on the twist angle among the compounds. In twisted bilayer graphene (TBG), two low-energy…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
Experiments are finally revealing intricate facts about graphene which go beyond the ideal picture of relativistic Dirac fermions in pristine two dimensional (2D) space, two years after its first isolation. While observations of rippling…
We have performed first-principles studies on adsorption patterns of hydrogen adatoms on uniaxially strained graphene. Our simulation reveals that the adsorption energy of adatoms are sensitive to the strain. Hydrogen adatoms on zigzag…
The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…
Germanene nanoribbons, with buckled structures, exhibit unique electronic properties. The complicated relations among the quantum confinement, the spin-orbital coupling, the magnetic quantization, the electric-field dominated quantum…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
Straintronic devices made of carbon-based materials have been pushed up due to the graphene high mechanical flexibility and the possibility of interesting changes in transport properties. Properly designed strained systems have been…
Motivated by the state of the art method for fabricating high density periodic nanoscale defects in graphene, the structural, mechanical and electronic properties of defect-patterned graphene nanomeshes including diverse morphologies of…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
Twisted graphene systems have draw significant attention due to the discoveries of various correlated and topological phases. In particular, recently the alternating twisted trilayer graphene is discovered to exhibit unconventional…
Within the framework of stochastic reactive molecular dynamics simulations we develop a statistical method for generating fluorinated graphene structures with desirable fluorine distribution. Electronic transport properties of fluorinated…
Graphene is the first truly two-dimensional (2D) material, possessing a cone-like energy spectrum near the Fermi energy and treated as a gapless semiconductor. Its unique properties trigger researchers to find more applications of it, such…