Tuning the work function of graphene with the adsorbed organic molecules: first-principles calculations |
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| Authors: | Kazume Nishidate Noriyuki Yoshimoto Peerasak Chantngarm Hiroaki Saito Masayuki Hasegawa |
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| Institution: | 1. Department of Electrical and Electronic Engineering, Faculty of Engineering, Iwate University, Morioka, Japannisidate@iwate-u.ac.jp;3. Department of Materials Science, Faculty of Engineering, Iwate University, Morioka, Japan;4. Department of Electronics and Telecommunication Engineering, Faculty of Engineering, Rajamangala University of Technology Krungthep, Thailand;5. Quantitative Biology Center, RIKEN, Suita, Japan;6. Soft-Path Engineering Research Center, Faculty of Engineering, Iwate University, Morioka, Japan |
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| Abstract: | 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 Å 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. |
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| Keywords: | Pentacene perfluorinated pentacene graphene energetics work function vacuum level shift density functional theory |
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