相关论文: In situ functionalization of graphene

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…

To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied the energetic stability of N-doped graphene with vacancies and Stone-Wales (SW) defect by performing the density functional theory…

The impact of the environment on graphene's properties such as strain, charge density, and dielectric environment can be evaluated by Raman spectroscopy. These environmental interactions are not trivial to determine, since they affect the…

Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…

Catalyst-free vertically aligned graphene nanoflakes possessing a large amount of high density edge planes were functionalized using nitrogen species in a low energy N+ ion bombardment process to achieve pyridinic, cyanide and nitrogen…

This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…

First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have…

Using micro-Raman spectroscopy and scanning tunneling microscopy, we study the relationship between structural distortion and electrical hole doping of graphene on a silicon dioxide substrate. The observed upshift of the Raman G band…

The Raman shift, broadening, and relative Raman intensities of bilayer graphene are computed as functions of the electron concentration. We include dynamic effects for the phonon frequencies and we consider the gap induced in the band…

Many critical applications in environmental and biological sensing, standoff detection, and astronomy rely on devices that operate in the mid-infrared range. Unfortunately, current mid-infrared devices are costly and have limited…

The effective action and the mean fermion number density of graphene in constant external magnetic field at finite temperature and density are calculated. Closed expressions for these are given and their variation with temperature are…

Graphene covered metal nanoparticles constitute a novel type of hybrid materials, which provide a unique platform to study plasmonic effects, surface-enhanced Raman scattering (SERS), and metal-graphene interactions at the nanoscale. Such a…

Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…

In recent years, graphene growth optimization has been one of the key routes towards large-scale, high-quality graphene production. We have measured in-situ residual gas content during epitaxial graphene growth on silicon carbide (SiC) to…

Well-known effect of mechanical stiffness degradation under the influence of point defects in macroscopic solids can be controversially reversed in the case of low-dimensional materials. Using atomistic simulation, we showed here that a…

The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…

We present a study of different models of local disorder in graphene. Our focus is on the main effects that vacancies -- random, compensated and uncompensated --, local impurities and substitutional impurities bring into the electronic…

The sensitivity of graphene to the surrounding environment is given by its {\pi} electrons, which are directly exposed to molecules in the ambient. The high sensitivity of graphene to the local environment has shown to be both advantageous…

We report the observation of an intense anomalous peak at 1608 cm$^{-1}$ in the Raman spectrum of graphene associated to the presence of chromium nanoparticles in contact with graphene. Bombardment with an electron beam demonstrates that…

Accurate and simple local strain assessment in graphene is one of the crucial tasks in device characterization. Raman spectroscopy is often used for that purpose through monitoring of the G and 2D modes. However, the shifts of those two…