First principles study of bonding, adhesion, and electronic structure at the Cu2O(111)/ZnO 10 1 ̄ 0 interface

Leah Isseroff Bendavid, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


Density functional theory (DFT)-based methods are used to understand atomic level interactions and calculate adhesion energies of the Cu 2O(111)/ZnO101̄0 interface with varying Cu2O coating thickness. We first establish an accurate model of the ZnO substrate, validating DFT + U against the more accurate hybrid-DFT to calculate properties of bulk wurtzite ZnO and the ZnO101̄0 surface. DFT + U is then used to analyze the structure of the Cu2O(111) surface, characterizing the formation of surface copper dimers. The Cu2O(111)/ZnO101̄0 interface is found to be only weakly interacting, with a DFT + U-derived adhesion energy of 0.85 ± 0.07 J/m2. Charge density analysis reveals that some interface stabilization occurs because of local ZnO and CuO bonding interactions at the interface. We find that the overall impact of the ZnO substrate on the electronic structure of the Cu2O overlayer is to reduce the Cu 2O band gap.

Original languageEnglish (US)
Pages (from-to)62-71
Number of pages10
JournalSurface Science
StatePublished - Dec 2013

All Science Journal Classification (ASJC) codes

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


  • Adhesion energy
  • Cuprous oxide
  • Density functional theory
  • Electronic properties
  • Semiconductor interface
  • Zinc oxide


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