Differential response of doped/defective graphene and dopamine to electric fields: A density functional theory study

J. Ortiz-Medina, F. López-Urías, H. Terrones, F. J. Rodríguez-Macías, M. Endo, Mauricio Terrones Maldonado

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

First-principles density functional theory calculations are performed on dopamine-graphene systems in the presence of an external electric field. The graphene lattice is also modified via substitutional boron-and nitrogen-doping, and via the introduction of defects (monovacancy and Thrower-Stone-Wales). The geometry optimization, electronic density of states, cohesive energy, electronic charge density, and wave functions are analyzed. Our results revealed that dopamine is anchored on the surface of graphene via a physisorption mechanism, and the cohesive strength varies as B-doped > N-doped > vacancy defect > Thrower-Stone-Wales defect. Boron-doped graphene exhibits valence states with dopamine molecules; furthermore, this system showed the strongest cohesive energy. When an electric field is applied, we observe shifts in the valence states near the Fermi level producing a decrease in the molecule-layer interaction. We envisage that the present results could help in developing novel biosensors based on doped/defective graphene field-effect transistor devices.

Original languageEnglish (US)
Pages (from-to)13972-13978
Number of pages7
JournalJournal of Physical Chemistry C
Volume119
Issue number24
DOIs
StatePublished - Jun 18 2015

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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