Related papers: First-principles study of the interaction and char…
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron effects included. Applied strain not only induces an…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
Using first-principles techniques, we calculate the renormalization of the electron Fermi velocity and the vibrational lifetimes arising from electron-phonon interactions in doped bilayer graphene and in graphite and compare the results…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
Doped graphene sheets are pseudochiral two-dimensional Fermi liquids with abnormal electron-electron interaction physics. We address graphene's Fermi liquid properties quantitatively using a microscopic random-phase-approximation theory and…
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements H$_{\text{ad}}$ directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic…
We report on a first-principles study of the conductance through graphene suspended between Al contacts as a function of junction length, width, and orientation. The charge transfer at the leads and into the freestanding section gives rise…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
We consider the effect of the Coulomb interaction in strained graphene using tight-binding approximation together with the Hartree-Fock interactions. The many-body energy dispersion relation, anisotropic Fermi velocity renormalization and…
The extremely high carrier mobility and the unique band structure, make graphene very useful for field-effect transistor applications. According to several works, the primary limitation to graphene based transistor performance is not…
Graphene field-effect transistors with source/drain contacts made of metals that can be easily oxidized such as ferromagnetic metals often display a double dip structure in the transfer characteristics because of charge density depinning at…
Annealing the Ru metal that typically contains residual carbon impurities offers a facile way to grow graphene on Ru(0001) at the macroscopic scale. Two superstructures of the graphene/Ru(0001) interface with periodicities of 3.0-nm and…
By employing x-ray photoelectron spectroscopy (XPS), we have been able to establish the occurrence of charge-transfer doping in few-layer graphene covered with electron acceptor (TCNE) and donor (TTF) molecules. We have performed…
Charge transfer (CT) at metal-graphene contacts induces a potential variation from the contact edges that extends to ~1 micrometer. Potential variations with a similar length should be observed around charge-transferring surface adsorbates.…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
The combination of the surface science techniques (STM, XPS, ARPES) and density-functional theory calculations was used to study the decoupling of graphene from Ni(111) by oxygen intercalation. The formation of the antiferromagnetic (AFM)…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
Motivated by the idea of smart metasurfaces, we will demonstrate a graphene-based tunable absorber in which perfect absorption can be achieved for all angles of incidence, only by tuning the Fermi level of graphene. We place an unpatterned…