Related papers: Localized state and charge transfer in nitrogen-do…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
Plasma functionalization of graphene is one of the facile ways to tune its doping level without the need for wet chemicals making graphene photoluminescent. Microscopic corrugations in the two-dimensional structure of bilayer CVD graphene…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
Hysteresis and commonly observed p-doping of graphene based field effect transistors (FET) was already discussed in reports over last few years. However, the interpretation of experimental works differs; and the mechanism behind the…
Nitrogen doped single wall carbon nanotubes have many functional benefits. Doping opens the possibility to control the electronic energy levels, surface energy, surface reactivity and charge carrier density. The additional electron in the…
We study the electronic structure of finite armchair graphene nanoribbons using density-functional theory and the Hubbard model, concentrating on the states localized at the zigzag termini. We show that the energy gaps between end-localized…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
Engineered substrates offer a promising avenue towards graphene devices having tunable properties. In particular, topographically patterned substrates can expose unique behavior due to their ability to induce local variations in strain and…
For centrosymmetric materials such as monolayer graphene, no optical second harmonic generation (SHG) is generally expected because it is forbidden under the electric-dipole approximation. Yet we observed a strong, doping induced SHG from…
Tuning the chemical potential of a solid to the vicinity of a van Hove singularity (vHS) is a well-established route to discovering emergent quantum phases. In monolayer graphene, the use of electron-donating metal layers has recently…
We built graphene nanoflakes doped or not with $C$ atoms in the $sp^3$ hybridization or with $Si$ atoms. These nanoflakes are isolated, i.e. are not connected to any object (substrate or junction). We used a modified tight binding method to…
The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…
Recent experimental findings and theoretical predictions suggest that nitrogen-doped CVD-grown graphene may give rise to electronic band gaps due to impurity distributions which favour segregation on a single sublattice. Here we demonstrate…
We calculate the diffusion barrier of fluorine adatoms on doped graphene in the diluted limit using Density Functional Theory. We found that the barrier $\Delta$ strongly depends on the magnitude and character of the graphene's doping…
Recent transport measurements on thin graphite films grown on SiC show large coherence lengths and anomalous integer quantum Hall effects expected for isolated graphene sheets. This is the case eventhough the layer-substrate epitaxy of…
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…
We report on the detection and charge distribution analysis for nitrogen substitutional dopants in single layer graphene membranes by aberration-corrected high-resolution transmission electron microscopy (HRTEM). Further, we show that the…
Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…
Superconductivity occurs in electrochemically doped molybdenum dichalcogenides samples thicker than four layers. While the critical temperature (Tc) strongly depends on the field effect geometry (single or double gate) and on the sample…
All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…