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In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
The dipoles in ferroelectric copolymer P(VDF-TrFE) can be driven by electric field, introducing phonon transport modulations through polarizing molecular chains. The thermal conductivity in single 75/25 P(VDF-TrFE) nanofibers is found to…
Opto-electronic devices utilizing graphene have already demonstrated unique capabilities, which are much more difficult to realize with conventional technologies. However, the requirements in terms of material quality and uniformity are…
Carbon nanomaterials continue to amaze scientists due to their exceptional physical properties. Recently there have been theoretical predictions and first reports on graphene multilayers, where, due to the rotation of the stacked layers,…
Graphene quantum dots (GQDs) are nanoscale structures of graphene with quantum properties and edge effects that give photoluminescence properties. The effect of quantum confinement and differences in the nature of GQD structure makes its…
We present a modified Thomas-Fermi theory that describes the increase of the hyperfine coupling constants of endohedrally enclosed atoms. We use the March boundary conditions corresponding to a positively charged spherical shell surrounding…
We probe the local inhomogeneities in the electronic properties of exfoliated graphene due to the presence of charged impurities in the SiO2 substrate using a combined scanning tunneling and electrostatic force microscope. Contact potential…
A spin field effect transistor (FET) is proposed by utilizing a graphene nanoribbon as the channel. Similar to the conventional spin FETs, the device involves ferromagnetic metals as a source and drain; they, in turn, are connected to the…
The optical properties of dielectric plates coated with gapped graphene are investigated on the basis of first principles of quantum electrodynamics. The reflection coefficients and reflectivities of graphene-coated plates are expressed in…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
We consider a model of a nanocomposite based on non-interacting spherical single-domain ferroelectric nanoparticles of various sizes embedded in a dielectric matrix. The size distribution function of these nanoparticles is selected as a…
The ability to manufacture tailored graphene nanostructures is a key factor to fully exploit its enormous technological potential. We have investigated nanostructures created in graphene by swift heavy ion induced folding. For our…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
Using a first-principles approach we calculate the acoustic electron-phonon couplings in graphene for the transverse (TA) and longitudinal (LA) acoustic phonons. Analytic forms of the coupling matrix elements valid in the long-wavelength…
Monolayer In$_2$Se$3$ exhibits unexpected in-plane polarization, despite having $C_{3v}$ symmetry, a feature that was traditionally considered forbidden by symmetry. To explain this remarkable behavior, Ji et al. proposed the concept of…
The stress transfer mechanism from a polymer substrate to a nano-inclusion, such as a graphene flake, is of extreme interest for the production of effective nanocomposites. Previous work conducted mainly at the micron scale has shown that…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
The theory of optical effects in hydrogenated graphene (graphane) in terahertz and infrared range is developed, including the analysis of complex conductivity, reflection coefficient for graphane on a substrate and dispersion of surface…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
This article aims to propose a novel analytical model for anisotropic multi-layer elliptical structures incorporating graphene layers. The multi-layer structure is formed of various magnetic materials. An external magnetic bias has been…