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Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates
Department of Applied Physics, School of Engineering Sciences, KTH Royal Institute of Technology, Kista, Sweden; SeRC (Swedish e-Science Research Center), KTH Royal Institute of Technology, Stockholm, Sweden.
Högskolan i Gävle, Akademin för teknik och miljö, Avdelningen för elektronik, matematik och naturvetenskap, Fysik.ORCID-id: 0000-0001-8748-3890
Department of Integrated Devices and Circuits, School of Information and Communication Technology, KTH Royal Institute of Technology, Kista, Sweden; Department of Microtechnology and Nanoscience, Electronics Materials Systems Laboratory, Chalmers Institute of Technology, Gothenburg, Sweden.
Department of Materials, Imperial College London, London, United Kingdom.
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2017 (Engelska)Ingår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 663, s. 23-30Artikel i tidskrift (Refereegranskat) 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 Å. 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.

Ort, förlag, år, upplaga, sidor
2017. Vol. 663, s. 23-30
Nyckelord [en]
Graphene; DFT; Sensor; Humidity; Carbon dioxide
Nationell ämneskategori
Materialteknik
Identifikatorer
URN: urn:nbn:se:hig:diva-24190DOI: 10.1016/j.susc.2017.04.009ISI: 000405043300004Scopus ID: 2-s2.0-85018431677OAI: oai:DiVA.org:hig-24190DiVA, id: diva2:1109216
Tillgänglig från: 2017-06-13 Skapad: 2017-06-13 Senast uppdaterad: 2022-11-09Bibliografiskt granskad

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