相关论文: Electronic structure of C60 / graphite
The transition strengths for the four infrared-active vibrations of charged C$_{60}$ molecules are evaluated in self-consistent density functional theory using the local density approximation. The oscillator strengths for the second and…
Measurements of x-ray emission and absorption spectra of the constituents of MgB$_2$ are presented. The results obtained are in good agreement with calculated x-ray spectra, with dipole matrix elements taken into account. The comparison of…
The lubricating ability of graphite largely depends on the environmental humidity, essentially the amount of water in between its layers. In general, intercalated molecules in layered materials modify their extraordinary properties by…
We have investigated the temperature dependence of the photoluminescence spectra and average photoluminescence decay rate of CdTe quantum dot monolayers of different sizes as a function of concentration in the range 77 K to 296 K. It is…
wo-dimensional (2D) materials unique properties and their promising applications in post-silicon microelectronics have attracted significant attention in the past decade. Recently, ferromagnetic order with out-of-plane easy axis in a…
We study the charge transfer between a quasi-free-standing monolayer graphene, produced by hydrogen intercalation, and surface acceptor states. We consider two models of acceptor density of states to explain the high hole densities observed…
We calculate the heat transfer between electrons to acoustic and optical phonons in monolayer and bilayer graphene (MLG and BLG) within the quasiequilibrium approximation. For acoustic phonons, we show how the temperature-power laws of the…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
We extend the Su-Schrieffer-Heeger model of polyacetylene to C_{60} and C_{70} molecules, and solve numerically. The calculations of the undoped systems agree well with the known results. When the system (C_{60} or C_{70}) is doped with one…
Using high temperature annealing conditions with a graphite cap covering the C-face of an 8deg off-axis 4H-SiC sample, large and homogeneous single epitaxial graphene layers have been grown. Raman spectroscopy shows evidence of the almost…
Variations in the band structures of C60-polymers are studied, when pi-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a semi-empirical model with the…
Twisted bilayers, featuring interfacial ferroelectricity in the form of array of polar domains, combined with incommensurate two-dimensional layers in a single van der Waals heterostructures allows for generation of purely electrostatic…
We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann…
The electric dipole forbidden T_1g excitonic state of solid C_60 at omega=1.81 eV can be probed with a Second-Harmonic Generation (SHG) experiment. We show that the SHG line shape depends strongly on the degree of rotational order. We…
We investigated theoretically the Coulomb drag effect in coupled 2D electron gases in a wide interval of magnetic field and temperature $ 1/\tau \ll \omega_c \ll E_F/\hbar$, $T \ll E_F$, $\tau$ being intralayer scattering time, $\omega_c$…
Hot electrons dominate the ultrafast ($\sim$fs-ps) optical and electronic properties of metals and semiconductors and they are exploited in a variety of applications including photovoltaics and photodetection. We perform power-dependent…
Band structures of C60-polymers are studied changing conjugation conditions and the electron number. We use a Su-Schrieffer-Heeger type semiempirical model. In the neutral C60-polymer, electronic structures change among direct-gap insulator…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…