相关论文: Novel Structural Motifs in Oxidized Graphene

Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…

Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…

Graphene oxide (GO) raised substantial interest in the last two decades thanks to its unique properties beyond those of pristine graphene, including electronic energy band-gap, hydrophilic behavior and numerous anchoring sites required for…

Our first principles calculations reveal that oxidative cut of graphene is realized by forming epoxy and then carbonyl pairs. Direct forming carbonyl pair to tear graphene up from an edge position is not favorable in energy. This atomic…

Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…

Graphene on a substrate has been shown to exhibit a transition, depending on the substrate material, from a zero-gap semiconductor state to a semimetallic state. The ground-state energy of the electron (hole) gas has been calculated within…

Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…

The results of X-ray photoemission (XPS) and valence bands spectroscopy, optically stimulated electron emission (OSEE) measurements and density functional theory based modeling of graphene oxide (GO) placed on Cu via an electrophoretic…

Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…

Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…

Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…

Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…

Graphene Oxide (GO) remains a perennial chemical enigma despite its utility in preparing graphene and its functionalization. Epoxides and tertiary alcohols are construed as primary functional groups, but the structural motifs, spectra, and…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

Graphene oxide (GO) is an important intermediate to prepare graphene and it is also a versatile material with various applications. However, despite its importance, the detailed structure of GO is still unclear. For example, previous…

Two-dimensional systems with flat bands support correlated phases such as superconductivity and charge fractionalization. While twisted moire systems like twisted bilayer graphene have revealed such states, they remain complex to control.…

The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…

Based on first-principles calculations we performed a systematic study of the energetic stability, structural characterization, and electronic properties of the fully oxidized $A_{2}B$, electrenes, with the following combinations, (i)…

The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…

Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…