Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Abstract

Many-body perturbation theory at the $G_0{W}_0$ level is employed to study the electronic properties of poly(\emph{para}-phenylene) (PPP) on graphene. Analysis of the charge density and the electrostatic potential shows that the polymer-surface interaction gives rise to the formation of only weak surface dipoles with no charge transfer between the polymer and the surface. In the local-density approximation (LDA) of density-functional theory, the band structure of the combined system appears as a superposition of the eigenstates of its constituents. Consequently, the LDA band gap of PPP remains unchanged upon adsorption onto graphene. $G_0{W}_0$ calculations, however, renormalize the electronic levels of the weakly physisorbed polymer. Thereby, its band gap is considerably reduced compared to that of the isolated PPP chain. This effect can be understood in terms of image charges induced in the graphene layer, which allows us to explain the quasi-particle gap of PPP versus polymer-graphene distance by applying a classical image-potential model. For distances below 4.5 Å, however, deviations from this simple classical model arise which we qualitatively explain by taking into account the polarizablity of the adsorbate. For a quantitative description with predictive power, however, we emphasize the need for an accurate ab-initio description of the electronic structure for weakly coupled systems at equilibrium bonding distances.

arXiv comment9 pages, 11 figures

References in corpus (8)

• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Strength of effective Coulomb interactions in graphene and graphite
• Truncation of Periodic Image Interactions for Confined Systems
• Ab initio GW many-body effects in graphene
• Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
• Dynamic image potential at an Al(111) surface
• Structural relaxations in electronically excited poly(para-phenylene)

Cited by in corpus (11)

• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Experimental and theoretical electronic structure of quinacridone
• Three-particle correlation from a Many-Body Perspective: Trions in a Carbon Nanotube
• Quasiparticle Levels at Large Interface Systems from Many-body Perturbation Theory: the XAF-GW method
• Adsorption geometry and electronic structure of iron phthalocyanine on Ag surfaces: A LEED and photoelectron momentum mapping study
• Enhanced Light-Matter Interaction in Graphene/h-BN van der Waals Heterostructures
• Electronic and optical gap renormalization in carbon nanotubes near a metallic surface
• Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures
• LayerPCM: An implicit scheme for dielectric screening from layered substrates
• Breakdown of Polarons in Conducting Polymers at Device Field Strengths
• Quasi-particle band structures and optical properties of the "magic sequence" SiGe superstructure