Atomic and electronic structure of [0001]/(1̄2̄30) ∑7 symmetric tilt grain boundary in ZnO bicrystal with linear current-voltage characteristic

Y. Sato, T. Mizoguchi, F. Oba, M. Yodogawa, T. Yamamoto, Y. Ikuhara

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

The atomic and electronic structures of [0001]/(1̄2̄30) ∑ 7 symmetric tilt grain boundary in an undoped ZnO bicrystal were investigated by high-resolution transmission electron microscopy (HRTEM) and first-principles calculations. HRTEM imaging and atomistic calculations revealed that the grain boundary was composed of at least two types of structural units. It was also found that one of the structural units has two threefold-coordinated atoms per a unit and the other has two fivefold-coordinated atoms. First-principles calculations indicated that these atoms with various coordination numbers do not form deep unoccupied electronic states in the band gap of ZnO, which is in consistency with a linear current-voltage characteristic observed for the bicrystal with the ∑ 7 boundary.

Original languageEnglish
Pages (from-to)3059-3066
Number of pages8
JournalJournal of Materials Science
Volume40
Issue number12
DOIs
Publication statusPublished - Jun 1 2005
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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