Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene

Abstract

A universal set of third-nearest-neighbor tight-binding ͑TB͒ parameters is presented for calculation of the quasiparticle ͑QP͒ dispersion of N stacked sp 2 graphene layers ͑N =1. . .ϱ͒ with AB stacking sequence. The present TB parameters are fit to ab initio calculations on the GW level and are universal, allowing to describe the whole "experimental" band structure with one set of parameters. This is important for describing both low-energy electronic transport and high-energy optical properties of graphene layers. The QP bands are strongly renormalized by electron-electron interactions, which results in a 20% increase in the nearest-neighbor in-plane and out-of-plane TB parameters when compared to band structure from density-functional theory. With the new set of TB parameters we determine the Fermi surface and evaluate exciton energies, charge carrier plasmon frequencies, and the conductivities which are relevant for recent angle-resolved photoemission, optical, electron energy loss, and transport measurements. A comparision of these quantitities to experiments yields an excellent agreement. Furthermore we discuss the transition from few-layer graphene to graphite and a semimetal to metal transition in a TB framework.

Calculation of the RamanGpeak intensity in monolayer graphene: role of Ward identities

“…Then the energy of electron-hole separation at the M point is 2t 0 ≈ 6 eV and ω in /t 0 = 0.6 is quite close to the low-energy limit, as seen from figure 3. On the other hand, a recent ab initio calculation of the band structure of graphite gives the electron-hole separation at the M point about 4 eV [31]. Also, the anisotropy of the electron-phonon coupling may be stronger than that obtained from the nearest-neighbor tight-binding model [32].…”

Stacking-Dependent Electronic Structure of Trilayer Graphene Resolved by Nanospot Angle-Resolved Photoemission Spectroscopy

“…1(e)). 2,[12][13][14][15][16] Applying an electric field will induce a gap only for the linear dispersing band, while the parabolic bands will still remain gapless. [16][17][18] Because of the absence of a band gap even under an applied electric field, both of these two graphene stackings are not very useful for electronic devices.…”

“…1(f)). 2,[10][11][12][13][14][15][16]19,20 The double degeneracy in rhombohedral stacking graphene can be lifted by applying different potentials to the top and bottom graphene layers. 10,16,[20][21][22] Experimentally, evidence of existence of the tunable gap has been inferred by infrared conductivity, 23 electrical and magnetic transport measurements.…”

“…But more orientations can be To resolve the electronic structure of multilayer graphene, we perform NanoARPES measurements. Figure 3(a) shows the spatially resolved map integrated from -0.1 to -0.5 eV To confirm the stacking sequences of trilayer graphene and to reveal the interlayer and intralayer coupling of graphene in different stacking sequences, we use tight-binding model 12 to fit the ARPES spectra (see the supplementary material for details). As shown in Fig.…”

Relaxation Dynamics in Graphene

“…As graphite, bilayer graphene typically exists in Bernal-type stacking [10,42], where the A 1 atoms in the rst monolayer are directly stacked over the B 2 atoms of the second layer, cp. The interaction parameters γ 1 , γ 3 and γ 4 will be explicitly determined in the next section.…”