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The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
Cyclotron Radiation Emission Spectroscopy (CRES) is an approach to measuring the energy of an electron trapped in an externally applied magnetic field. The bare electron can come from different interactions, including photoelectric…
We report a type of solar cells based on graphene/CdTe Schottky heterostructure, which can be improved by surface engineering as graphene is one-atomic thin. By coating a layer of ultrathin CdSe quantum dots onto graphene/CdTe…
Understanding the adhesion between graphene and other materials is crucial for achieving more reliable graphene-based applications in electronic devices and nanocomposites. The ultra-thin profile of graphene, however, poses significant…
Since lattice strain and charge density affect various material properties of graphene, a reliable and efficient method is required for quantification of the two variables. While Raman spectroscopy is sensitive and non-destructive, its…
As the synthesis of graphene on copper became one of the primary preparation methods for both fundamental research and industrial application, Raman spectra of graphene/Cu systems need to be quantitatively understood regarding how their…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
Low-energy reflectivity of electrons from single- and multi-layer graphene is examined both theoretically and experimentally. A series of minima in the reflectivity over the energy range of 0 - 8 eV are found, with the number of minima…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
Carbon nanostructures are promising ballistic protection materials, due to their low density and excellent mechanical properties. Recent experimental and computational investigations on the behavior of graphene under impact conditions…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
It is significant to prepare large area of high quality graphene for the study of the characteristics of graphene and the research of the nano-devices based on graphene. This paper summarizes the experiment progresses and mechanism of…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
Using transient absorption (TA) microscopy as a hot electron thermometer we show disorder-assisted acoustic-phonon supercollisions (SCs) best describes the rate-limiting relaxation step in graphene over a wide range of lattice temperatures…
The COMPASS force field has been successfully applied in a large number of materials simulations, including the analysis of structural, electrical, thermal, and mechanical properties of carbon nanoparticles. This force field has been…
We propose a model for nanoscale supercapacitor consisting of two-dimensional insulating BN layers placed between two commensurate and metallic graphene layers. First-principles Density Functional calculations of structure optimized total…
Using a scanning electron microscope, we observed a reproducible, discrete distribution of secondary electron intensity stemming from an atomically thick graphene film on a thick insulating substrate. The discrete distribution made it…
$\alpha$-graphyne is a two-dimensional sheet of $sp$-$sp^2$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridized triple bonds give rise to electronic structure that…