First-principles investigation of size-dependent piezoelectric properties of bare ZnO and ZnO/MgO core-shell nanowires

Ye Wu*, Zi Chang Zhang, Shaikh Ahmed

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


Using first-principles density functional theory (DFT) calculations, we evaluate and compare the piezoelectric properties in bare ZnO and ZnO/MgO core-shell nanowires. The study confirms that effective piezoelectric coefficient in bare ZnO nanowires is a highly diameter sensitive parameter. In the thinnest ZnO nanowire, with only one layer of atoms, the effective piezoelectric coefficient attains a maximum value of 12.21 C/m2. On the other hand, for the first time, we report that piezoelectricity in MgO-passivated ZnO nanowires exhibits a lesser size dependence than in the bare ones, a finding that may prove useful in the design of emerging ultraviolet optoelectronic devices.

Original languageEnglish
Pages (from-to)732-737
Number of pages6
JournalSuperlattices and Microstructures
Publication statusPublished - Aug 2018
Externally publishedYes


  • DFT calculation
  • Piezoelectric properties
  • Surface passivation
  • ZnO
  • ZnO/MgO nanowire

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