No Arabic abstract
We calculated the optical properties of an $N$-layer graphene by formulating the dynamical conductivity of each layer. This is the conductivity when an electromagnetic field is localized at a particular layer and differs from the standard conductivity calculated assuming a uniform field throughout all layers. By combining these conductivities with a transfer matrix method, we took into account the spatial variation of the electromagnetic field caused by internal reflections. The results obtained from the two conductivities show that similar peak structures originating from the interlayer electronic interaction appear in reflectance of an $N$-layer graphene at any $N$. The peak is inherent to the AB stacking and is not seen for the AA stacking, and the peak corresponding to a sufficiently large $N$ is considered to the one observed for natural graphite. We also gave physical explanations of the existing experimental results on highly oriented pyrolytic graphite and natural graphite under high pressure. Although a layered conductivity underestimates the reflectance of graphite at photon energies below the peak, we will show that the disagreement is attributed to a nonlocal conductivity caused by interlayer interaction. The calculations with layered conductivity are useful in knowing the local response to light and may be further validated by an observation of a correction by interlayer electronic interaction to the universal layer number that we have discovered recently.
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes over time. Moreover, multiple layers can be added into the structure. Using the thickness of the boundaries between different stacking variants of the bilayer structure as the key parameter, we quantify the strength of the adjacent layer potential by comparing with atomistic simulation results. We then test the multiple graphene structures, including bilayers, triple layers, up to 6 layers. We find that besides the initial conditions, the way of new layers added into the structure will also affect the layout of the atomic configuration. We believe tour results can help understanding the mechanism of graphene structure consists of more than one layer.
A method is proposed to extract pure Raman spectrum of epitaxial graphene on SiC by using a Non-negative Matrix Factorization. It overcomes problems of negative spectral intensity and poorly resolved spectra resulting from a simple subtraction of a SiC background from the experimental data. We also show that the method is similar to deconvolution, for spectra composed of multiple sub- micrometer areas, with the advantage that no prior information on the impulse response functions is needed. We have used this property to characterize the Raman laser beam. The method capability in efficient data smoothing is also demonstrated.
In computing electric conductivity based on the Kubo formula, the vertex corrections describe such effects as anisotropic scattering and quantum interference and are important to quantum transport properties. These vertex corrections are obtained by solving Bethe-Salpeter equations, which can become numerically intractable when a large number of k-points and multiple bands are involved. We introduce a non-iterative approach to the vertex correction based on rank factorization of the impurity vertices, which significantly alleviate the computational burden. We demonstrate that this method can be implemented along with effective Hamiltonians extracted from electronic structure calculations on perfect crystals, thereby enabling quantitative analysis of quantum effects in electron conduction for real materials.
Graphene is one of the stiffest known materials, with a Youngs modulus of 1 TPa, making it an ideal candidate for use as a reinforcement in high-performance composites. However, being a one-atom thick crystalline material, graphene poses several fundamental questions: (1) can decades of research on carbon-based composites be applied to such an ultimately-thin crystalline material? (2) is continuum mechanics used traditionally with composites still valid at the atomic level? (3) how does the matrix interact with the graphene crystals and what kind of theoretical description is appropriate? We have demonstrated unambiguously that stress transfer takes place from the polymer matrix to monolayer graphene, showing that the graphene acts as a reinforcing phase. We have also modeled the behavior using shear-lag theory, showing that graphene monolayer nanocomposites can be analyzed using continuum mechanics. Additionally, we have been able to monitor stress transfer efficiency and breakdown of the graphene/polymer interface.
The low-temperature thermal conductivity in polycrystalline graphene is theoretically studied. The contributions from three branches of acoustic phonons are calculated by taking into account scattering on sample borders, point defects and grain boundaries. Phonon scattering due to sample borders and grain boundaries is shown to result in a $T^{alpha}$-behaviour in the thermal conductivity where $alpha$ varies between 1 and 2. This behaviour is found to be more pronounced for nanosized grain boundaries. PACS: 65.80.Ck, 81.05.ue, 73.43.Cd