相关论文: Electronic, thermal, and optical properties of gra…
The stability of germanene under biaxial tensile strain and the accompanying modifications of the electronic properties are studied by density functional theory. The phonon spectrum shows that up to $16\%$ strain the germanene lattice is…
Here, we present a theoretical study in the context of photovoltaic (PV) and thermoelectric (TE) applications of ScAgC. The electronic, optical, and thermoelectric properties have been investigated systematically using density functional…
Thermopower and the Lorentz number for an edge-free (Corbino) graphene disk in the quantum Hall regime is calculated within the Landauer-B\"{u}ttiker formalism. We find, by varying the electrochemical potential, that amplitude of the…
All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…
The heating of electrons in graphene by laser irradiation, and its effects on the lattice structure, are studied. Values for the temperature of the electron system in realistic situations are obtained. For sufficiently high electron…
In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two different structures, C$_{17}$Ge and C$_{16}$Ge. In the…
We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der…
Considering screeening of electron scattering interactions in terms of the finite-temperature STLS theory and solving the linearized Boltzmann equation (with no appeal to a relaxation time approximation), we present a theoretical analysis…
The electrical transport properties of epitaxial graphene layers are correlated with the SiC surface morphology. In this study we show by atomic force microscopy and Raman measurements that the surface morphology and the structure of the…
Light absorption in graphene causes a large change in electron temperature, due to low electronic heat capacity and weak electron phonon coupling [1-3], making it very attractive as a hot-electron bolometer material. Unfortunately, the weak…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…
The knowledge of Seebeck coefficient is a key factor in optimization of thermoelectric materials and finding right applications for it. A high sensitivity to structural change makes thermopower measurements an excellent technique for the…
Highly oriented pyrolitic graphite (HOPG) is an inert substrate with a structural honeycomb lattice, well suited for the growth of two-dimensional (2D) silicene layer. It was reported that when Si atoms are deposited on HOPG surface at room…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…
Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalization. Using first principles calculations based on density functional theory (DFT)…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these structures. For SiC and Si1C9 system, the bone positions are…
These compounds have long been known as promising thermoelectric materials. Recently it was revealed, that they also have unconventional electronic topology. This renewed interest to the investigation of their transport properties. In order…