相关论文: Interplay between Nitrogen Dopants and Native Poin…

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…

While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…

We demonstrated doping in 2D monolayer graphene via local electrical stressing. The doping, confirmed by the resistance-voltage transfer characteristics of the graphene system, is observed to continuously tunable from N-type to P-type as…

Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…

Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…

Having access to the chemical environment at the atomic level of a dopant in a nanostructure is crucial for the understanding of its properties. We have performed atomically-resolved electron energy-loss spectroscopy to detect individual…

Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…

Strains strongly affect the properties of low-dimensional materials, such as graphene. By combining in situ, in operando, reflection high energy electron diffraction experiments with first-principles calculations, we show that large…

It was recently shown that nitrogen-doped graphene (NG) can exhibit both p- and n-type characters depending on the C-N bonding nature, which represents a significant bottleneck for the development of graphene-based electronics. Based on…

The implementation of graphene in semiconducting technology requires the precise knowledge about the graphene-semiconductor interface. In our work the structure and electronic properties of the graphene/$n$-Ge(110) interface are…

Magnetic properties of graphenic carbon nanostructures, relevant for future spintronic applications, depend crucially on doping and on the presence of defects. In this paper we study the magnetism of the recently detected substitutional Ni…

We report an atomically-precise integration of individual nitrogen (N) dopant as an in-plane artificial nucleus in a graphene device by atomic implantation to probe its gate-tunable quantum states and correlation effects. The N dopant…

The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…

Motivated by the recently observed sublattice asymmetry of substitutional nitrogen impurities in CVD grown graphene, we show, in a mathematically transparent manner, that oscillations in the local density of states driven by the presence of…

We have studied the interaction of water and graphene doped with nitrogen in different configurations, namely, graphitic and pyridinic nitrogen, by means of the van der Waals density functional. We found that the local nitrogen…

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…

Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…

Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation…

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…