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Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers
Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia.;Univ Western Australia, Sch Mol Sci, Perth, WA 6009, Australia..
KAUST, Phys Sci & Engn Div PSE, Thuwal 239556900, Saudi Arabia.;Uppsala Univ, Dept Phys & Astron, Condensed Matter Theory Grp, Box 516, S-75120 Uppsala, Sweden..
Univ Southern Queensland, Ctr Future Mat, Toowoomba, Qld 4350, Australia..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-1231-9994
2018 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 456, p. 711-716Article in journal (Refereed) Published
Abstract [en]

The sensing propensities of acetone molecule towards zinc oxide monolayers (ZnO-ML) have been studied by means of density functional theory (DFT) calculations. Our van der Waals induced first principles calculations revealed that pristine ZnO-ML barely binds acetone, which limits its application as acetone sensing materials. However the formation of vacancies and foreign element doping improves acetone binding drastically. Among several defects, divacancy, and metal doping Li, Sc and Ti functionalization on ZnO-ML has been found the most promising ones. Presence of dangling electrons and partial positive charges in case of vacancy-induced and metallized ZnO-ML respectively, is believed to enhance the binding of acetone on the monolayers. The acetone-ZnO binding behavior has been further explained through studying the electronic properties by density of states and charge transfer mechanism though Bader analysis. Thus defected and metallized ZnO-ML could be a promising nano sensor for efficient sensing/capture of acetone.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2018. Vol. 456, p. 711-716
Keywords [en]
Monolayers, Adsorption, Formation energies, Defects, Electronic properties
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-234147DOI: 10.1016/j.apsusc.2018.06.155ISI: 000441281300082Scopus ID: 2-s2.0-85049044753OAI: oai:DiVA.org:kth-234147DiVA, id: diva2:1261183
Note

QC 20181106

Available from: 2018-11-06 Created: 2018-11-06 Last updated: 2020-01-29Bibliographically approved

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Ahuja, Rajeev

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