相关论文: The graphene/n-Ge(110) interface: structure, dopin…

Atomic-level structural changes in materials are important but challenging to study. Here, we demonstrate the dynamics and the possibility of manipulating a phosphorus dopant atom in graphene using scanning transmission electron microscopy…

Graphene's linear dispersion relation and the attendant implications for bipolar electronics applications have motivated a range of experimental efforts aimed at producing p-n junctions in graphene. Here we report electrical transport…

Graphene, due to its unique electronic structure favoring high carrier mobility, is considered a promising material for use in high-speed electronic devices in the post-silicon electronic era. For this reason, experimental research on…

For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…

Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…

We perform a comprehensive analysis of the spectrum of graphene plasmons which arise when a pair of sheets are confined between conducting materials. The associated enhanced local fields may be employed in the manipulation of light on the…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…

We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…

The electrical properties of graphene depend sensitively on the substrate. For example, recent measurements of epitaxial graphene on SiC show resistance arising from steps on the substrate. Here we calculate the deformation of graphene at…

The structure and electrical properties of a two-dimensional (2D) sheet of silicon on a graphene substrate are studied using first-principles calculations. A new corrugated rectangular structure of silicon is proposed to be the most…

The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…

In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…

Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…

We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…

The authors report on synthesis and thermal properties of the electrically-conductive thermal interface materials with the hybrid graphene-metal particle fillers. The thermal conductivity of resulting composites was increased by ~500% in a…

We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…

We investigate the many-body properties of graphene on top of a piezoelectric substrate, focusing on the interaction between the graphene electrons and the piezoelectric acoustic phonons. We calculate the electron and phonon self-energies…

Recently, new quantum features have been observed and studied in the area of nanostructured layers. Nanograting on the surface of the thin layer imposes additional boundary conditions on the electron wave function and induces G-doping or…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…

We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…