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Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates
KTH Royal Inst Technol, Sch Engn Sci, Dept Appl Phys, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, SERC, SE-10044 Stockholm, Sweden..
Gavle Univ Coll, Dept Elect Math & Nat Sci, Gavle, Sweden..
KTH Royal Inst Technol, Sch Informat & Commun Technol, Dept Integrated Devices & Circuits, Electrum 229, SE-16440 Kista, Sweden.;Chalmers, Elect Mat Syst Lab, Dept Microtechnol & Nanosci, SE-41296 Gothenburg, Sweden..
Imperial Coll London, Dept Mat, London SW7 2AZ, England..
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2017 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 663, p. 23-30Article in journal (Refereed) Published
Abstract [en]

We present dispersion-corrected density functional calculations of water and carbon dioxide molecules adsorption on graphene residing on silica and sapphire substrates. The equilibrium positions and bonding distances for the molecules are determined. Water is found to prefer the hollow site in the center of the graphene hexagon, whereas carbon dioxide prefers sites bridging carbon-carbon bonds as well as sites directly on top of carbon atoms. The energy differences between different sites are however minute - typically just a few tenths of a millielectronvolt. Overall, the molecule-graphene bonding distances are found to be in the range 3.1-3.3 (A) over circle. The carbon dioxide binding energy to graphene is found to be almost twice that of the water binding energy (around 0.17 eV compared to around 0.09 eV). The present results compare well with previous calculations, where available. Using charge density differences, we also qualitatively illustrate the effect of the different substrates and molecules on the electronic structure of the graphene sheet.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2017. Vol. 663, p. 23-30
Keyword [en]
Graphene, DFT, Sensor, Humidity, Carbon dioxide
National Category
Condensed Matter Physics Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-329892DOI: 10.1016/j.susc.2017.04.009ISI: 000405043300004OAI: oai:DiVA.org:uu-329892DiVA, id: diva2:1184607
Funder
Knut and Alice Wallenberg FoundationSwedish Research CouncilSwedish Foundation for Strategic Research , SSF EM11-0002Carl Tryggers foundation , CTS 14:105 CTS KF16:2Göran Gustafsson Foundation for Research in Natural Sciences and Medicine
Available from: 2018-02-21 Created: 2018-02-21 Last updated: 2018-02-21Bibliographically approved

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Delin, Anna

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