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Density functional calculations of graphene-based humidity and carbon dioxide sensors : effect of silica and sapphire substrates

Elgammal, Karim (författare)
KTH,Tillämpad fysik,SeRC - Swedish e-Science Research Centre,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,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH),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.
Hugosson, Håkan Wilhelm, 1972- (författare)
Högskolan i Gävle,Fysik,University of Gävle,Gavle Univ Coll, Dept Elect Math & Nat Sci, Gavle, Sweden.
Smith, Anderson D. (författare)
KTH,Integrerade komponenter och kretsar,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,Chalmers tekniska högskola,Chalmers University of Technology,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.
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Råsander, Mikael (författare)
Department of Materials, Imperial College London, London, United Kingdom,Imperial College of Science, Technology and Medicine,Imperial Coll London, Dept Mat, London SW7 2AZ, England.
Bergqvist, Lars (författare)
KTH,Tillämpad fysik,SeRC - Swedish e-Science Research Centre,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,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH),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.
Delin, Anna (författare)
KTH,Tillämpad fysik,SeRC - Swedish e-Science Research Centre,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; Department of Physics and Astronomy, Materials Theory Division, Uppsala University, Uppsala, Sweden,Kungliga Tekniska Högskolan (KTH),Royal Institute of Technology (KTH),Uppsala universitet,Uppsala University,Materialteori,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.
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 (creator_code:org_t)
Elsevier, 2017
2017
Engelska.
Ingår i: Surface Science. - : Elsevier. - 0039-6028 .- 1879-2758. ; 663, s. 23-30
  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
Stäng  
  • 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.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
TEKNIK OCH TEKNOLOGIER  -- Materialteknik (hsv//swe)
ENGINEERING AND TECHNOLOGY  -- Materials Engineering (hsv//eng)
NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Nyckelord

Graphene
DFT
Sensor
Humidity
Carbon dioxide

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