Related papers: Atomic and electronic structure of graphene oxide/…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
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…
We have studied lithiation of graphene oxide (GO) as a function of oxygen coverage using first principles calculations. Our results show that the lithiation potentials and capacities in GO can be tuned by controlling the oxygen coverage, or…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
The present work reports the effect of adding Graphene Oxide (GO) and reduced Graphene Oxide (rGO) in the corrosion protection provided by a water-borne resin applied on a galvanized steel substrate. Three concentrations, 0.05, 0.1 and 0.15…
Two-dimensional (2D) materials offer a prospect of membranes that combine negligible gas permeability with high proton conductivity and could outperform the existing proton exchange membranes used in various applications including fuel…
We present an electrochemical route for the integration of graphene with light sensitive copper-based alloys used in optoelectronic applications. Graphene grown using chemical vapor deposition (CVD) transferred to glass is found to be a…
We report enhanced nonlinear optics in complementary metal oxide semiconductor compatible photonic platforms through the use of layered two dimensional (2D) graphene oxide (GO) films. We integrate GO films with silicon on insulator…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
Symmetry-breaking phase transitions analogous to superconductivity (SC), charge ordering (CO) etc. in metal-intercalated graphene are favorable resulting from modified electronic and phonon band structures. Strong carrier-lattice…
The allure of all carbon electronics stems from the spread in physical properties, across all its allotropes. The scheme also harbours unique challenges, like tunability of band-gap, variability of doping and defect control. Here, we…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
This paper presents a novel one-step method for the periodical nanopatterning and reduction of graphene oxide (GO). Self-organized periodic structures of reduced graphene oxide (rGO) appear on GO surfaces upon processing with a femtosecond…
The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…
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…
The electronic and local structural properties of CuO under pressure have been investigated by means of X-ray absorption spectroscopy (XAS) at Cu K edge and ab-initio calculations, up to 17 GPa. The crystal structure of CuO consists of Cu…
Understanding the influence that copper substrate surface symmetry and oxygen impurities have on the growth of graphene by chemical vapor deposition is important for developing techniques for producing high quality graphene. Therefore, we…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We…
Using single-crystal transistors, we have performed a systematic experimental study of electronic transport through oxidized copper/rubrene interfaces as a function of temperature and bias. We find that the measurements can be reproduced…