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Recently cycloarene has been experimentally obtained in a self-assembled structure, forming graphene-like monoatomic layered systems. Here, we establish the bandgap engineering/prediction in cycloarene assemblies within a combination of…
In this chapter, we demonstrate a general formulation of the Finite Element Method allowing to calculate the diffraction efficiencies from the electromagnetic field diffracted by arbitrarily shaped gratings embedded in a multilayered stack…
Graphene nanoribbons present diverse electronic properties ranging from semiconducting to half-metallic, depending on their geometry, dimensions and chemical composition. Here we present a route to control these properties via externally…
Using density-functional theory, we calculate the electronic bandstructure of single-layer graphene on top of hexagonal In_2Te_2 monolayers. The geometric configuration with In and Te atoms at centers of carbon hexagons leads to a Kekule'…
The dispersion relation of surface plasmon polaritons in graphene that includes optical losses is often obtained for complex wave vectors while the frequencies are assumed to be real. This approach, however, is not suitable for describing…
Heat is a familiar form of energy transported from a hot side to a colder side of an object, but not a notion associated with microscopic measurements of electronic properties. A temperature difference within a material causes charge…
In this work, a modified, lumped element graphene field effect device model is presented. The model is based on the "Top-of-the-barrier" approach which is usually valid only for ballistic graphene nanotransistors. Proper modifications are…
A reduction of polarization in ultra-thin ferroelectric films appears to be fundamental to ferroelectricity at the nanoscale. For the model system PbTiO3 on SrTiO3, we report observation of the polarization vs. thickness relation. Distinct…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nano-assembly. In many of these applications it is critical to assess the rates of electromigration…
The theoretical description for the reflectivity properties of dielectric, metal and semiconductor plates coated with graphene is developed in the framework of the Dirac model. Graphene is described by the polarization tensor allowing the…
We employ the LuxQED approach to compute the polarized photon PDF (photon pPDF). This approach expresses the pPDF in terms of the structure functions $g_1$ and $g_2$. Different models for the structure functions are employed according to…
We investigate the functionalization of functional groups to graphene nanoribbons with zigzag and armchair edges using first principles calculations. We find that the formation energy for the configuration of the functional groups…
Recently synthesized two-dimensional graphene-like material referred to as graphenylene is a semiconductor with a narrow direct bandgap that holds great promise for nanoelectronic applications. The significant bandgap increase can be…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Contact electrification give rise to charge accumulation at the interface when two materials are brought into contact with each other. The charge accumulation at the interface will diffuse to the interior of the conducting material if the…
We investigate a nanoscale dielectric capacitor model consisting of two-dimensional, hexagonal h-BN layers placed between two commensurate and metallic graphene layers using self-consistent field density functional theory. The separation of…
We address the spatially nonlocal dielectric functions of graphene at any frequency derived starting fromthe first principles of thermal quantum field theory using the formalism of the polarization tensor. After a brief review of this…
The one-dimensional side gate based on graphene edges shows a significant capability of reducing the channel length of field-effect transistors, further increasing the integration density of semiconductor devices. The nano-scale electric…
Nanoscale polarization switching in ferroelectric materials by Piezoresponse Force Microscopy (PFM) in weak and strong indentation limits is analyzed using exact solutions for electrostatic and coupled electroelastic fields below the tip.…