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Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study

Zhang, Y.H., Chen, Y.B., Zhou, K.G., Liu, C.H., Zeng, J., Zhang, H.L. and Peng, Y. (2009) Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study. Nanotechnology, 20 (18). Art. No.185504. ISSN 0957-4484

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Abstract

The interactions between four different graphenes (including pristine, B- or N-doped and defective graphenes) and small gas molecules (CO, NO, NO2 and NH3) were investigated by using density functional computations to exploit their potential applications as gas sensors. The structural and electronic properties of the graphene-molecule adsorption adducts are strongly dependent on the graphene structure and the molecular adsorption configuration. All four gas molecules show much stronger adsorption on the doped or defective graphenes than that on the pristine graphene. The defective graphene shows the highest adsorption energy with CO, NO and NO2 molecules, while the B- doped graphene gives the tightest binding with NH3. Meanwhile, the strong interactions between the adsorbed molecules and the modified graphenes induce dramatic changes to graphene's electronic properties. The transport behavior of a gas sensor using B- doped graphene shows a sensitivity two orders of magnitude higher than that of pristine graphene. This work reveals that the sensitivity of graphene-based chemical gas sensors could be drastically improved by introducing the appropriate dopant or defect.

Item Type: Article
Copyright, Publisher and Additional Information: © 2009 Institute of Physics. This is an author produced version of a paper subsequently published in Nanotechnology. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: WALLED CARBON NANOTUBES; AB-INITIO; TRANSPARENT CONDUCTORS; CHEMICAL SENSORS; DOPED GRAPHENE; NO2; ADSORPTION; MOLECULES; FILMS; ELECTRODES
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
Depositing User: Miss Anthea Tucker
Date Deposited: 12 May 2009 13:47
Last Modified: 08 Feb 2013 16:58
Published Version: http://dx.doi.org/10.1088/0957-4484/20/18/185504
Status: Published
Publisher: Institute of Physics
Refereed: Yes
Identification Number: 10.1088/0957-4484/20/18/185504
URI: http://eprints.whiterose.ac.uk/id/eprint/8571

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