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Theory and Spectroscopy on functionalized graphene

Theory and Spectroscopy on functionalized graphene

Thomas Pichler (ORCID: 0000-0001-5377-9896)
  • Grant DOI 10.55776/I377
  • Funding program Principal Investigator Projects International
  • Status ended
  • Start February 1, 2010
  • End January 31, 2015
  • Funding amount € 285,946
  • Project website
  • E-mail

Disciplines

Nanotechnology (20%); Physics, Astronomy (80%)

Keywords

    Graphene, 2D systems, Functionalization, Ab-inito Calculations, Correlation effects, Spectroscopy

Abstract Final report

Graphene, a single layer of graphite, is a material that is currently receiving a lot of attention. The linear crossing of the valence and conduction bands at the Fermi level makes it a material that is conceptually interesting ("Dirac electron behavior") and that is promising for the construction of electronic devices (e.g., ambipolar field-effect transistors). The two main production methods are mechanical exfoliation from graphite crystals ("the scotch tape method") and epitaxial growth on silicon carbide. With the first method one can produce high quality samples (evidenced by large electron mobility) but the size remains rather limited. With the second method, large samples can be produced but the electron mobility is lower. In this project we will investigate alternative routes towards the production of large and high-quality decoupled graphene layers with the intrinsic 2D Dirac electrons (linear dispersion at K) as a starting point. We will engineer its electronic and optical properties by modifying the different environments in a controlled manner. This point will be also addressed in parallel to step one after a detailed understanding of the influence of the different types of interaction on this archetypical 2D electron system. Experimentally we will use the catalytic growth of graphene on metal substrates (in particular nickel) with subsequent decoupling from the substrate (e.g., by intercalation). In addition, we will explore the decoupling of the different layers in graphite single crystals. This can be achieved, e.g., by intercalation of alkali, alkali earth, or rare earth ions. In these systems, the intercalation can lead to a complete decoupling of the sheets and thus to a linear band-structure of the p-bands around the Fermi level. Different complementary spectroscopic methods will be used to probe the structural, electronic, and vibrational properties of graphene as a function of its interaction with the environment. We will use inelasic x-ray scattering (IXS), electron energy loss spectroscopy (HREELS) and Raman spectroscopy to study the phonon dispersion as a function of doping, as well as angle resolved photoemission (ARPES) in order to elucidate the electronic quasiparticle dispersion. The spectroscopy measurements will be accompanied by detailed ab-initio calculations using existing codes and for very complex systems (requiring many atoms in the unit cell) where many-body perturbation theory is needed, we will use hybrid functionals for the quasiparticle band interaction. This will require new conceptual developments and their implementation in existing ab-initio codes. A part of this project will thus be developed to the conceptual development and testing of these functionals for graphitic systems. The aim of the joined project is to clearly elucidate the different size of the interactions to substrates as well as to dopands as well as the understanding of the underlying coupling mechanism. We will aim at controlling the size of the interaction in order to produce, on the one hand intrinsic graphene in order to study the Dirac electrons and on the other hand graphene with a tunable energy gap. This will be achieved by a combined experimental and theoretical approach i.e. calculating the interaction of graphene on Ni as a function of different intercalants. This will also help us to choose the right dopands in order to peel off big individual graphene layers from the Ni and transfer it to transparent substrates for the optical and EELS experiments. The success of the decoupling and the interplay between charge transfer and hybridisation will be monitored by ARPES and x-ray absorption spectroscopy (XAS). Spectroscopic measurements and calculations will thus guide the way towards a new production route of single graphene layers. In addition, we elucidate in detail the underlying coupling mechanism by determining the electron-electron, electron-hole and electron-phonon interaction as a function of environment. These are key parameters for understanding electron transport and optical properties and provide important input for accessing the application potential of functionalized graphene systems in nano- and optoelectronics. This detailed assessment is the final goal of our joined project period.

Graphene, a single layer of graphite, is a material that is currently receiving a lot of attention because of its unique structural and electronic properties which make them interesting for different applications for instance in composites, Nano- and optoelectronics. Individual nanoelectronic devices based on functionalized graphene show exceptionally good and promising properties, but a reproducible integration into classical semiconductor technology still has to be achieved. The major problem hindering this application is the absence of a large scale atomically exact control of the interfacial interaction of graphene with the environment and the incomplete basic understanding of e.g. the interaction between graphene and its substrate as well as between functional centers and graphene. In this joined cooperation project we had important contributions to address these open issues. Firstly, we have produced large area electronically isolated graphene with its relativistic Dirac electrons. Then we have tailored these intrinsic properties via modifying the local environment. This controlled modification of the electronic properties was performed by substitution reactions with H and N, via intercalation doping using K, Li, Ca und Ba as well as Au and Ge, and via deposition of pentacene. We have used a synergetic approach combining cutting edge spectroscopy (Vienna) and ab-initio theoretical description (Lille) of these complex systems to gain insight into the different influence of the interaction with substrates, ions and other functional centers on the intrinsic properties of graphene. As a highlight of the project we have used a combined Raman spectroscopical and ab-initio theoretical study to unravel the complex interplay between the influence of charge transfer and strain in different graphite intercalation compounds yielding the analysis on how to directly determine the local strain in doped graphene on an absolute scale via a contact free optical method. This allows for the first time to measure the interfacial strain in for instance graphene composites and devices. Additional important results are the controlled H-doping with the production of a H-defect band, the control of the bonding environment in N-doped graphene, the control of the graphene pentacene interface and the corresponding assessment of the application potential in organic electronics as well as the analysis of the electron-phonon coupling based superconducting coupling constant in alkaline(earth) graphite intercalation compounds and Ba doped graphene. As a final result of the project we could for the first time control the interface between graphene and classical semiconductors like Ge in a large area on an atomistic scale. This result is an important step forward towards the integration of nanoelectronic devices based on graphene into existing semiconductor technology.

Research institution(s)
  • Universität Wien - 100%
International project participants
  • Ludger Wirtz, CNRS ISEN - France

Research Output

  • 731 Citations
  • 14 Publications
Publications
  • 2013
    Title Tunable Interface Properties between Pentacene and Graphene on the SiC Substrate
    DOI 10.1021/jp3103518
    Type Journal Article
    Author Liu X
    Journal The Journal of Physical Chemistry C
    Pages 3969-3975
  • 2013
    Title Manifestation of Charged and Strained Graphene Layers in the Raman Response of Graphite Intercalation Compounds
    DOI 10.1021/nn403885k
    Type Journal Article
    Author Chaco´N-Torres J
    Journal ACS Nano
    Pages 9249-9259
    Link Publication
  • 2015
    Title Atomically precise semiconductor-graphene and hBN interfaces by Ge intercalation
    DOI 10.5445/ir/110103597
    Type Other
    Author Fedorov A
    Link Publication
  • 2013
    Title Manifestation of charged and strained graphene layers in the Raman response of graphite intercalation compounds
    DOI 10.48550/arxiv.1307.1118
    Type Preprint
    Author Chacon-Torres J
  • 2012
    Title Spectroscopic investigation of nitrogen doped graphene
    DOI 10.1063/1.4752736
    Type Journal Article
    Author Podila R
    Journal Applied Physics Letters
    Pages 123108
  • 2015
    Title Atomically precise semiconductor—graphene and hBN interfaces by Ge intercalation
    DOI 10.1038/srep17700
    Type Journal Article
    Author Verbitskiy N
    Journal Scientific Reports
    Pages 17700
    Link Publication
  • 2014
    Title Raman spectroscopy of graphite intercalation compounds: Charge transfer, strain, and electron–phonon coupling in graphene layers (Phys. Status Solidi B 12/2014)
    DOI 10.1002/pssb.201470173
    Type Journal Article
    Author Chacón-Torres J
    Journal physica status solidi (b)
    Link Publication
  • 2010
    Title Tunable Band Gap in Hydrogenated Quasi-Free-Standing Graphene
    DOI 10.1021/nl101066m
    Type Journal Article
    Author Haberer D
    Journal Nano Letters
    Pages 3360-3366
  • 2011
    Title Direct observation of a dispersionless impurity band in hydrogenated graphene
    DOI 10.1103/physrevb.83.165433
    Type Journal Article
    Author Haberer D
    Journal Physical Review B
    Pages 165433
    Link Publication
  • 2012
    Title De-intercalation process from Stage-1 to Stage-2 graphite intercalation compounds revisited
    DOI 10.1002/pssb.201200174
    Type Journal Article
    Author Chacón-Torres J
    Journal physica status solidi (b)
    Pages 2640-2643
  • 2012
    Title Direct probe of linearly dispersing 2D interband plasmons in a free-standing graphene monolayer
    DOI 10.1209/0295-5075/97/57005
    Type Journal Article
    Author Kinyanjui M
    Journal EPL (Europhysics Letters)
    Pages 57005
  • 2011
    Title Defect modulated Raman response of KC8 single crystals
    DOI 10.1002/pssb.201100135
    Type Journal Article
    Author Chacón-Torres J
    Journal physica status solidi (b)
    Pages 2744-2747
  • 2012
    Title Raman response of stage-1 graphite intercalation compounds revisited
    DOI 10.1103/physrevb.86.075406
    Type Journal Article
    Author Chacón-Torres J
    Journal Physical Review B
    Pages 075406
    Link Publication
  • 2012
    Title Raman response of Stage-1 graphite intercalation compounds revisited
    DOI 10.48550/arxiv.1204.5971
    Type Preprint
    Author Chacón-Torres J

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