相关论文: Chemical functionalization on planar polysilane an…

Graphene, the first truly two-dimensional (one atom thin) material, possesses strongly nonlinear electrodynamic and optical properties. At low (microwave, terahertz) frequencies this results from the unique electronic property of graphene -…

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…

Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…

By using first principles calculations we report a chemical doping induced gap in graphene. The structural and electronic properties of CrO$_3$ interacting with graphene layer are calculated using ab initio methods based on the density…

The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…

Graphene is a promising candidate to succeed silicon based devices and doping holds the key to graphene electronics. Conventional doping methods through surface functionalization or lattice modification are effective in tuning carrier…

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…

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…

Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…

We examine the interdependence of structural and electronic properties of two substituted pyrene crystals by means of combined spectroscopic probes and density-functional theory calculations. One derivative features n-hexyl side groups,…

We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…

We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…

By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be metallic in a strain range from -7% (compression) to +7%…

Graphite is an example of a layered material that can be bent to form fullerenes which promise important applications in electronic nanodevices. The spheroidal geometry of a slightly elliptically deformed sphere was used as a possible…

Electrical double layers play a key role in a variety of electrochemical systems. The mean free path of secondary electrons in aqueous solutions is on the order of a nanometer, making them suitable for probing of ultrathin electrical double…

Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp$^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane…

The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…

Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…