Physical Origin of Satellites in Photoemission of Doped Graphene: An<i>Ab Initio</i><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:math>Plus Cumulant Study

Lischner, Johannes; Vigil‐Fowler, Derek; Louie, Steven G.

doi:10.1103/physrevlett.110.146801

Cited by 121 publications

(165 citation statements)

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“…the LDA approximation is intentional since we wish to construct bands that have a realistic bonding structure, but want as far as possible to construct a model which does not already reflect the peculiar π-band 19-21 exchange and correlation effects which increase Fermi velocities in low-carrier density systems when disorder is weak and reshape 22 Dirac cones. It is well known, for example, that many-body physics is necessary in particular to explain the divergence of the Fermi level quasiparticle velocity at vanishing carrier density 22 , photoelmission satellites 23 and the plasmaron features near the Dirac point in ARPES spectra when the carrier density is finite. 24 Manybody effects must be accounted for separately because their influence depends on the observable under study, in addition to being dependent on carrier-density and disorder.…”

Section: Conclusion and Discussionmentioning

confidence: 99%

Tight-binding model for grapheneπ-bands from maximally localized Wannier functions

Jung

MacDonald

2013

Phys. Rev. B

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The electronic properties of graphene sheets are often understood by starting from a simple phenomenological π-band tight-binding models. We provide a perspective on these models that is based on a study of ab initio maximally localized Wannier wave functions (MLWF) centered at carbon sites. Hopping processes in graphene can be separated into inter-sublattice contributions responsible for band dispersion near the Dirac point, and intra-sublattice contributions responsible for electron-hole symmetry breaking. Both types of corrections to the simplest near-neighbor model can be experimentally relevant. We find that distant neighbor hopping parameters increase the ratio of the full π-band width to the Dirac point velocity and flatten bands along the KM Brillouin-zone edge. We propose a 5-parameter model which achieves a good compromise between simplicity and accuracy, and an alternate 15 parameter model achieves better accuracy with some loss of simplicity.

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Section: Conclusion and Discussionmentioning

confidence: 99%

Tight-binding model for grapheneπ-bands from maximally localized Wannier functions

Jung

MacDonald

2013

Phys. Rev. B

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“…Among the most common we mention dynamical coupling to bosonic excitations such as phonons or plasmons [32][33][34] and surface effects 35,36 .…”

Section: A Generalmentioning

confidence: 99%

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

Giovannini

Hübener

Rubio

2016

J. Chem. Theory Comput.

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We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures. The method is based on a general formulation in the framework of time-dependent density functional theory (TDDFT) to describe the real timeevolution of electrons escaping from a surface under the effect of any external (arbitrary) laser field. By extending the so called t-SURFF method to periodic systems one can calculate the final photoelectron spectrum by collecting the flux of the ionization current trough an analysing surface. The resulting approach, that we named t-SURFFP, allows to describe a wide range of irradiation conditions without any assumption on the dynamics of the ionization process allowing for pumpprobe simulations on an equal footing. To illustrate the wide scope of applicability of the method we present applications to graphene, mono-and bi-layer WSe2, and hexagonal BN under different laser configurations.

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“…Since it is too computationally demanding to perform a highly converged calculation for the explicit MoSe 2 /BLG supercell system, we developed a novel method to incorporate substrate screening. We first separated the screening into intrinsic and substrate contributions 24 . We then fully took into account the in-plane Fig.…”

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confidence: 99%

Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor

et al. 2014

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The remarkable properties of atomically-thin semiconducting TMD layers include an indirect-to-direct bandgap crossover 1, 2, 9 , field-induced transport with high on-off ratios 16 , 3 valley selective circular dichroism [3][4][5][6] , and strong photovoltaic response 17,18 . Fundamental understanding of the electron/hole quasiparticle band structure and many-body interactions in 2D TMDs, however, is still lacking. Enhanced Coulomb interactions due to low-dimensional effects are expected to increase the quasiparticle bandgap as well as to cause electron-hole pairs to form more strongly bound excitons [10][11][12][13] . Untangling such many-body effects in single-layer TMDs requires measurement of both the electronic bandgap and the optical bandgap, the most fundamental parameters for transport and optoelectronics, respectively. The electronic bandgap (E g ) characterizes single-particle (or quasiparticle) excitations and is defined by the sum of the energies needed to separately tunnel an electron and a hole into monolayer MoSe 2 . The optical bandgap (E opt ), on the other hand, describes the energy required to create an exciton, a correlated two-particle electron-hole pair, via optical absorption. The difference in these energies (E g -E opt ) directly yields the exciton binding energy (E b ) (Fig. 2a). Here we provide evidence for Coulomb driven quasiparticle bandgap renormalization and unusually strong exciton stability in 2D TMD through direct determination of both E g and E opt via STS and PL spectroscopy, respectively. STS and PL measurements were carried out on the same high-quality sub-monolayer MoSe 2 films grown on epitaxial bilayer graphene (BLG) on a 6H-SiC(0001) substrate.Because the MoSe 2 surface coverage for our sample was ~ 0.8 ML, we were able to simultaneously image the MoSe 2 monolayer and the underlying graphene substrate using scanning tunneling microscopy (STM). We experimentally investigated both the electronic structure and the optical transitions in monolayer MoSe 2 /BLG by combining STS and PL spectroscopy. Fig. 2b shows a typical STM dI/dV spectrum acquired on monolayer MoSe 2 /BLG. The observed electronic structure is dominated by a large electronic bandgap surrounded by features labeled V 1-4 in the valence band (VB) and C 1 in the conduction band (CB). The MoSe 2 band edges are best determined by taking the logarithm of dI/dV, as shown in Fig. 2d.There the VB maximum (VBM) for monolayer MoSe 2 is seen to be located at -1.55 ± 0.03 V and the CB minimum (CBM) at 0.63 ± 0.02 V. The relative position of E F (V bias = 0 V) with respect to the band edges reveals n-type doping for our samples, although with 5 a very low carrier concentration. We tentatively attribute the n-doping of our MoSe 2 samples to intrinsic point defects such as vacancies and/or lattice antisites, which have been found to be responsible for n-doping in similar materials 20 . Our STS measurements yield a value for the single-particle electronic bandgap of E g = E CBM -E VBM = 2.18 eV ± 0.04 eV. The uncertainty ...

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Physical Origin of Satellites in Photoemission of Doped Graphene: AnAb InitioGWPlus Cumulant Study

Cited by 121 publications

References 25 publications

Tight-binding model for grapheneπ-bands from maximally localized Wannier functions

Tight-binding model for grapheneπ-bands from maximally localized Wannier functions

A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor

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