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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 universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi. SV Natl Inst Technol, Dept Appl Phys, Adv Mat Lab, Surat 395007, Gujarat, India. (Condensed Matter Theory Group)
St Xaviers Coll, Dept Phys, Computat Mat & Nanosci Grp, Ahmadabad 380009, Gujarat, India.
Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia.
Vise andre og tillknytning
2019 (engelsk)Inngår i: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 469, s. 775-780Artikkel i tidsskrift (Fagfellevurdert) 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 O2@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 O2@Si2BN upon the exposure of incident gases. Sustainable values of binding energies would also ensure a quick recovery time that makes O2@Si2BN an efficient nano sensor for pollutants like NCGs.

sted, utgiver, år, opplag, sider
2019. Vol. 469, s. 775-780
Emneord [en]
Monolayer, Adsorption, Work function, Conductivity, Recovery time
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-374416DOI: 10.1016/j.apsusc.2018.11.020ISI: 000454617200090OAI: oai:DiVA.org:uu-374416DiVA, id: diva2:1284156
Forskningsfinansiär
Swedish Research CouncilCarl Tryggers foundation StandUpAustralian Research Council, FT170100373Tilgjengelig fra: 2019-01-31 Laget: 2019-01-31 Sist oppdatert: 2019-01-31bibliografisk kontrollert

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