Microkinetic Model for Oxygen Interstitial Injection from the ZnO(0001) Surface into the Bulk

Research output: Contribution to journalArticle

Abstract

Semiconductor surfaces provide efficient pathways for injecting native point defects into the underlying bulk. The present work constructs a quantitative microkinetic model for the injection of oxygen interstitial atoms from the polar Zn-terminated ZnO(0001) surface into the bulk. Rate constants for defect interaction with the surface and in the bulk were determined by a global optimization procedure of simulations fitted to self-diffusion profiles from isotopic gas-solid exchange experiments. Key activation barriers are 2.0 eV for injection, 0.62 eV for hopping diffusion, and 1.6 eV for lattice exchange. The injection barrier does not differ greatly from that for nonpolar TiO2(110), but the coverage of injectable oxygen increases with temperature, in contrast to the behavior of TiO2 and gas adsorption in general.

Original languageEnglish (US)
Pages (from-to)2127-2136
Number of pages10
JournalJournal of Physical Chemistry C
Volume122
Issue number4
DOIs
StatePublished - Feb 1 2018

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interstitials
injection
Oxygen
oxygen
Gas adsorption
Point defects
Global optimization
gases
point defects
Rate constants
Ion exchange
Gases
Chemical activation
activation
Semiconductor materials
Atoms
Defects
optimization
adsorption
defects

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Microkinetic Model for Oxygen Interstitial Injection from the ZnO(0001) Surface into the Bulk. / Li, Ming; Seebauer, Edmund G.

In: Journal of Physical Chemistry C, Vol. 122, No. 4, 01.02.2018, p. 2127-2136.

Research output: Contribution to journalArticle

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