Related papers: A Machine Learning Potential for Graphene
We perform a comprehensive analysis of the spectrum of graphene plasmons which arise when a pair of sheets are confined between conducting materials. The associated enhanced local fields may be employed in the manipulation of light on the…
Graphene is a material with remarkable electronic properties and exceptional thermal transport properties near room temperature, which have been well examined and understood. However at very low temperatures the thermodynamic and thermal…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
We perform a detailed analysis of electronic polarizability of graphene with different theoretical approaches. From Kubo's linear response formalism, we give a general expression of frequency and wave-vector dependent polarizability within…
We present a model study to estimate the sensitivity of the optical absorption of multilayered graphene structure to the subnanometer interlayer separation. Starting from a transfer-matrix formalism we derive semi-analytical expressions for…
Indirect transitions of electrons in graphene and graphite are investigated by means of angle-resolved photoemission spectroscopy (ARPES) with several different incident photon energies and light polarizations. The theoretical calculations…
Graphene quantum dots (GQDs) represent single layers up to dozens of graphene layers smaller than 30 nm. GQDs are newish molecules that have aroused great interest in research because of their exceptional and manageable optical, electrical,…
Polycyclic aromatic hydrocarbons (PAHs) are recognized as the primary contributors to the aromatic infrared bands (AIBs) widely observed in space. However, analyzing these AIBs remains challenging because of the immense structural diversity…
Among their amazing properties, graphene and related low-dimensional materials show quantized charge-density fluctuations--known as plasmons--when exposed to photons or electrons of suitable energies. Graphene nanoribbons offer an enhanced…
Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…
With the technology of artificial defects creating, we can tune the band structure and transport properties of many two-dimensional (2D) layered materials. One prototype materials system is the antidoted graphene sheet, where periodical…
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation…
We propose an efficient numerical method to study the transport properties of armchair graphene ribbons in the presence of a generic external potential. The method is based on a continuum envelope-function description with physical boundary…
Numerical and closed-form analytic expressions for plasmon dispersion relations and rates of dissipation are first obtained at finite-temperatures for free-standing gapped graphene. These closed-system results are generalized to an open…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…
To achieve high thermal conductivity (k) of polymer graphene nanocomposites, it is critically important to achieve efficient thermal coupling between graphene and its surrounding polymers through effective functionalization schemes. In this…
Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present…
Graphene can at present be grown at large quantities only by the chemical vapor deposition method, which produces polycrystalline samples. Here, we describe a method for constructing realistic polycrystalline graphene samples for atomistic…
A subcell technique for calculation of optical properties of graphene with the finite-difference time-domain (FDTD) method is presented. The technique takes into account the surface conductivity of graphene which allows the correct…