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Efficient and selective sensing of nitrogen-containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions
Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia..
Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden.;SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, Gujarat, India..
St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India..
Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia..
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2019 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 469, p. 775-780Article in journal (Refereed) Published
Abstract [en]

Motivated by the promise of two-dimensional nanostructures in the field of gas sensing, we have employed van der Waals corrected density functional theory calculations to study the structural, electronic and gas sensing propensities of the recently designed Si2BN monolayer. Our rigorous simulations reveal that the representative members of nitrogen-containing gases (NCGs) such as NO, NO2 and NH3 binds extremely strongly on pristine Si2BN monolayer. However, a strong dissociative adsorption in case of NO and NO2 would poison the Si2BN and ultimately reversibility of the monolayer would be compromised. Exploring the sensing mechanism in more realistic pre-oxidized conditions, the binding characteristics of O-2@Si2BN changed dramatically, resulting into much lower adsorption in associative manner for all NO, NO2 and NH3. A visible change in work function indicates the variation in conductivity of O-2@Si2BN upon the exposure of incident gases. Sustainable values of binding energies would also ensure a quick recovery time that makes O-2@Si2BN an efficient nano sensor for pollutants like NCGs.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2019. Vol. 469, p. 775-780
Keywords [en]
Monolayer, Adsorption, Work function, Conductivity, Recovery time
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-241299DOI: 10.1016/j.apsusc.2018.11.020ISI: 000454617200090Scopus ID: 2-s2.0-85056648623OAI: oai:DiVA.org:kth-241299DiVA, id: diva2:1291073
Note

QC 20190222

Available from: 2019-02-22 Created: 2019-02-22 Last updated: 2019-02-22Bibliographically approved

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