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B-N@Graphene: Highly Sensitive and Selective Gas Sensor
Indian Inst Technol, Sch Basic Sci, Discipline Chem, Indore 452020, Madhya Pradesh, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Indian Inst Technol, Ctr Mat Sci & Engn, Indore 452020, Madhya Pradesh, India..
Indian Inst Technol, Sch Basic Sci, Discipline Chem, Indore 452020, Madhya Pradesh, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
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2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 44, 24827-24836 p.Article in journal (Refereed) 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-N@graphene surfaces change significantly compared to pure and B@ and N@graphene 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.

Place, publisher, year, edition, pages
2015. Vol. 119, no 44, 24827-24836 p.
National Category
Materials Engineering Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-268785DOI: 10.1021/acs.jpcc.5b07359ISI: 000364435200018OAI: oai:DiVA.org:uu-268785DiVA: diva2:882443
Funder
Swedish Research CouncilSwedish Energy Agency
Available from: 2015-12-15 Created: 2015-12-09 Last updated: 2017-12-01Bibliographically approved

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Ahuja, Rajeev

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