相关论文: Interaction between graphene and SiO2 surface

Using first-principles calculations we demonstrate sizable exchange coupling between a magnetic molecule and a magnetic substrate via a graphene layer. As a model system we consider cobaltocene (CoCp$_2$) adsorbed on graphene deposited on…

We demonstrate that it is possible to mechanically exfoliate graphene under ultra high vacuum conditions on the atomically well defined surface of single crystalline silicon. The flakes are several hundred nanometers in lateral size and…

Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional groups and dopants on/in graphene is a useful strategy for…

In this paper we show how single layer graphene can be utilized to study swift heavy ion (SHI) modifications on various substrates. The samples were prepared by mechanical exfoliation of bulk graphite onto SrTiO$_3$, NaCl and Si(111),…

We use ab initio density functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We found that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by…

The nucleation of graphene on Ni surface, as well as on the step, is studied using a tight binding method of SCC-DFTB. The result demonstrates that the fcc configuration has the lowest total energy and thus is the most stable one compared…

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 structure of the SiC(000-1) surface, the C-face of the {0001} SiC surfaces, is studied as a function of temperature and of pressure in a gaseous environment of disilane (Si2H6). Various surface reconstructions are observed, both with…

Two-dimensional (2D) tin monoxide (SnO) has attracted much attention owing to its distinctive electronic and optical properties, which render itself suitable as a channel material in field effect transistors (FETs). However, upon contact…

We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…

The effect of oxygen adsorption on the local structure and electronic properties of monolayer graphene grown on SiC(0001) has been studied by means of Low Energy Electron Microscopy (LEEM), microprobe Low Energy Electron Diffraction…

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 interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…

The Joule heating effect on graphene electronic properties is investigated by using full-band Monte Carlo electron dynamics and three-dimensional heat transfer simulations self-consistently. A number of technologically important substrate…

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…

The electronic properties of graphene can be significantly influenced by mechanical strain. One practical approach to induce strain in graphene is to transfer this atomically thin membrane onto pre-patterned substrates with specific…

The effect of contact architecture, graphene defect density and metal-semiconductor work function difference on resistivity of metal-graphene contacts have been investigated. An architecture with metal on the bottom of graphene is found to…

The density of states (DOS) of graphene underneath a metal is estimated through a quantum capacitance measurement of the metal/graphene/SiO2/n+-Si contact structure fabricated by a resist-free metal deposition process. Graphene underneath…

Understanding the reactions in M-O2 cells (M = Li or Na) is of great importance for further advancement of this promising technology. Computational modelling can be helpful along this way, but an adequate approach is needed to model such…

Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one dimensional and cubic barriers, spherical…