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RESEARCH PRODUCT
Ab Initio Thermodynamics of Oxygen Vacancies and Zinc Interstitials in ZnO.
Tor S. BjørheimEugene A. KotominEugene A. Kotominsubject
Condensed Matter::OtherPhononAb initioWide-bandgap semiconductorchemistry.chemical_elementThermodynamicsZincOxygenOxygen vacancyCondensed Matter::Materials ScienceEntropy (classical thermodynamics)chemistryCondensed Matter::SuperconductivityPhysics::Atomic and Molecular ClustersGeneral Materials SciencePhysical and Theoretical Chemistrydescription
ZnO is an important wide band gap semiconductor with potential application in various optoelectronic devices. In the current contribution, we explore the thermodynamics of oxygen vacancies and zinc interstitials in ZnO from first-principles phonon calculations. Formation enthalpies are evaluated using hybrid DFT calculations, and phonons are addressed using the PBE and the PBE+U functionals. The phonon contribution to the entropy is most dominant for oxygen vacancies, and their Gibbs formation energy increases when including phonons. Finally, inclusion of phonons decreases the Gibbs formation energy difference of the two defects and is therefore important when predicting their equilibrium concentrations and the electrical activity of ZnO at finite temperatures.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-08-15 | The journal of physical chemistry letters |