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B-N@Graphene: Highly Sensitive and Selective Gas Sensor
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.ORCID-id: 0000-0003-1231-9994
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2015 (engelsk)Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, nr 44, s. 24827-24836Artikkel i tidsskrift (Fagfellevurdert) Published
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Abstract [en]

We have performed density functional theory (DFT) calculations to study the gas (CO, CO2, NO, and NO2) sensing mechanism of pure and doped (B, N, and B-N) graphene surfaces. The calculated adsorption energies of the various toxic gases (CO, CO2, NO, and NO2) on the pure and doped graphene surfaces show, doping improves adsorption energy and selectivity. The electronic properties of the B-Ngraphene surfaces change significantly compared to pure and B and Ngraphene surfaces, while selective gas molecules are adsorbed. So, we report B-N codoping on graphene can be highly sensitive and selective for semiconductor-based gas sensor.

sted, utgiver, år, opplag, sider
American Chemical Society (ACS), 2015. Vol. 119, nr 44, s. 24827-24836
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URN: urn:nbn:se:kth:diva-181973DOI: 10.1021/acs.jpcc.5b07359ISI: 000364435200018Scopus ID: 2-s2.0-84946594514OAI: oai:DiVA.org:kth-181973DiVA, id: diva2:902927
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Swedish Research CouncilSwedish Energy Agency
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QC 20160212

Tilgjengelig fra: 2016-02-12 Laget: 2016-02-11 Sist oppdatert: 2024-03-18bibliografisk kontrollert

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Ahuja, Rajeev

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