Superior sensing affinities of acetone towards vacancy induced and metallized ZnO monolayers

T. Hussain*, H. Vovusha, R. Umer, R. Ahuja

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 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 - Oct 31 2018

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.


  • Adsorption
  • Defects
  • Electronic properties
  • Formation energies
  • Monolayers

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces, Coatings and Films
  • Surfaces and Interfaces


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