Superior Sensing Affinities of Acetone Towards Vacancy Induced and Metallized ZnO Monolayers

T. Hussain, Hakkim Vovusha, R. Umer, R. Ahuja

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16 Scopus citations


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.
Original languageEnglish (US)
Pages (from-to)711-716
Number of pages6
JournalApplied Surface Science
StatePublished - Jun 22 2018

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We 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.


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