Structural evolution and defect control of yttrium-doped ZrO 2 films grown by a sol-gel method

Kwang Sik Jeong, Jinho Song, Donghyeok Lim, Myung Soo Lee, Hyoungsub Kim, Mann Ho Cho

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14 Citations (Scopus)


Yttrium-doped ZrO 2 thin-films were prepared on Si substrates via sol-gel synthesis at a low temperature of 700°C. During sol-gel synthesis, yttrium can easily take the place of the zirconium in ZrO 2 , even at low ambient process temperatures. We were therefore able to successfully synthesize yttrium-doped zirconium oxide (Y-ZrO 2 ) with a clean interface without the generation of zirconium silicate, which is formed at high temperatures (∼1000°C). Doped yttrium can eliminate the interstitial oxygen contained in ZrO 2 thin films as O 2 -1 states. The conduction band offset (CBO) is also increased via yttrium doping: from 1.69 eV for ZrO 2 to 1.99 eV for Y-ZrO 2 in the as-grown films, and from 1.27 eV for ZrO 2 to 1.35 eV for Y-ZrO 2 in the annealed films. The difference observed in the CBO of the as-grown films may be caused by interstitial oxygen, which is formed in the ZrO 2 films, while the annealed films have oxygen vacancies. The reported data show that yttrium doping of ZrO 2 induces the formation of a yttrium-oxygen vacancy pair, which can reduce the formation energy of oxygen vacancies. However, using the density-of-states analysis from the VASP code density functional theory (DFT) calculations, we confirm that the oxygen vacancy in the Y-ZrO 2 did not generate defect states within the silicon band gap, whereas in the ZrO 2 it did generate defect states within the silicon band gap. Using the conductance method, reductions in the interfacial trap charge densities of approximately 20% were observed near the mid-gap in Y-ZrO 2 , as compared with undoped ZrO 2 . Following the application of electrical stress, the reduction in interface states was found to be greater in the Y-ZrO 2 film, which is consistent with the DFT calculation.

Original languageEnglish
Pages (from-to)128-137
Number of pages10
JournalApplied Surface Science
Publication statusPublished - 2014 Nov 30

Bibliographical note

Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Condensed Matter Physics
  • General Physics and Astronomy
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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