Tuning the work function of graphene with the adsorbed organic molecules: first-principles calculations
| Autor: | Noriyuki Yoshimoto, Hiroaki Saito, Kazume Nishidate, Peerasak Chantngarm, Masayuki Hasegawa |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Biophysics
02 engineering and technology Electronic structure 01 natural sciences law.invention Pentacene symbols.namesake chemistry.chemical_compound Physisorption Computational chemistry law 0103 physical sciences Molecule Work function Physical and Theoretical Chemistry 010306 general physics Molecular Biology Graphene 021001 nanoscience & nanotechnology Condensed Matter Physics chemistry Chemical physics symbols Density functional theory van der Waals force 0210 nano-technology |
| Zdroj: | Molecular Physics. 114:2993-2998 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2016.1213437 |
| Popis: | We have investigated the energetics and work function (WF) of graphene (GR) with depositing pentacene (C22H14, PEN) and perfluorinated pentacene (C22F14, PFP) using the electronic structure calculations based on the density functional theory with van der Waals (vdW) corrections. Both molecules are adsorbed on GR in flat-laying form with the height of 3.2 A through vdW interaction, and no explicit exchange of electrons was found between GR and adsorbed molecules. However, we found charge redistribution in the surface to interface region and this brings about the vacuum level shifts, Δ = −0.06 eV for PEN and Δ = +0.10 eV for PFP, demonstrating that the work function of GR can be tuned by the physisorption of organic molecules. |
| Databáze: | OpenAIRE |
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