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dc.contributor.authorHussain, T.
dc.contributor.authorVovusha, Hakkim
dc.contributor.authorUmer, R.
dc.contributor.authorAhuja, R.
dc.date.accessioned2018-12-31T13:27:07Z
dc.date.available2018-12-31T13:27:07Z
dc.date.issued2018-06-22
dc.identifier.citationHussain T, Vovusha H, Umer R, Ahuja R (2018) Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers. Applied Surface Science 456: 711–716. Available: http://dx.doi.org/10.1016/j.apsusc.2018.06.155.
dc.identifier.issn0169-4332
dc.identifier.doi10.1016/j.apsusc.2018.06.155
dc.identifier.urihttp://hdl.handle.net/10754/630498
dc.description.abstractThe 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.
dc.description.sponsorshipWe are grateful to Dr Marlies Hankel, from AIBN, UQ, for her useful discussion on electron density plots. TH and MH are indebted to the resources at NCI National Facility systems at the Australian National University through National Computational Merit Allocation Scheme supported by the Australian Government and the University of Queensland Research Computing Centre. RA acknowledges the Swedish Research Council (VR), Carl Tryggers Stiftelse för Vetenskaplig Forskning and StandUp for financial support. The SNIC and UPPMAX are also acknowledged for provided computing time.
dc.publisherElsevier BV
dc.relation.urlhttp://www.sciencedirect.com/science/article/pii/S0169433218317227
dc.subjectAdsorption
dc.subjectDefects
dc.subjectElectronic properties
dc.subjectFormation energies
dc.subjectMonolayers
dc.titleSuperior Sensing Affinities of Acetone Towards Vacancy Induced and Metallized ZnO Monolayers
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalApplied Surface Science
dc.contributor.institutionSchool of Molecular Sciences, The University of Western Australia, Perth, WA, 6009, , Australia
dc.contributor.institutionCentre for Theoretical and Computational Molecular Science, Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Qld, 4072, , Australia
dc.contributor.institutionCondensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, Uppsala, 75120, , Sweden
dc.contributor.institutionCentre for Future Materials, University of Southern Queensland, Toowoomba, QLD, 4350, , Australia
dc.contributor.institutionApplied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), Stockholm, S-100 44, , Sweden
kaust.personVovusha, Hakkim


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