Atomic-scale segregation behavior of Pr at a ZnO [0001] Σ49 tilt grain boundary

Yukio Sato; Teruyasu Mizoguchi; Naoya Shibata; Takahisa Yamamoto; Tsukasa Hirayama; Yuichi Ikuhara

doi:10.1103/PhysRevB.80.094114

Atomic-scale segregation behavior of Pr at a ZnO [0001] Σ49 tilt grain boundary

Yukio Sato, Teruyasu Mizoguchi, Naoya Shibata, Takahisa Yamamoto, Tsukasa Hirayama, Yuichi Ikuhara

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

The atomic arrangement and segregation of Pr dopants at a ZnO [0001] Σ49 grain boundary were investigated by Z -contrast scanning transmission electron microscopy and first-principles calculations. Scanning transmission electron microscopy revealed that Pr selectively segregated at three kinds of the grain boundary atomic sites. It was found that atomic arrangement of the Pr-doped ZnO [0001] Σ49 grain boundary was similar to that of the undoped GB, and Pr substituted at three kinds of Zn sites at the grain boundary. Comparison of the experimental image with the structure of the undoped grain boundary revealed that the Zn-O interatomic distances are the longest at these Zn sites. There was a tendency for lengths and electronic structures of Pr-O bonds at the Pr-doped ZnO Σ49 grain boundary, when compared with those in the Pr-doped ZnO crystal bulk, to be closer to those in the stable Pr2 O3 crystal phases.

Original language	English
Article number	094114
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	80
Issue number	9
DOIs	https://doi.org/10.1103/PhysRevB.80.094114
Publication status	Published - 2009 Sep 28

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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abstract = "The atomic arrangement and segregation of Pr dopants at a ZnO [0001] Σ49 grain boundary were investigated by Z -contrast scanning transmission electron microscopy and first-principles calculations. Scanning transmission electron microscopy revealed that Pr selectively segregated at three kinds of the grain boundary atomic sites. It was found that atomic arrangement of the Pr-doped ZnO [0001] Σ49 grain boundary was similar to that of the undoped GB, and Pr substituted at three kinds of Zn sites at the grain boundary. Comparison of the experimental image with the structure of the undoped grain boundary revealed that the Zn-O interatomic distances are the longest at these Zn sites. There was a tendency for lengths and electronic structures of Pr-O bonds at the Pr-doped ZnO Σ49 grain boundary, when compared with those in the Pr-doped ZnO crystal bulk, to be closer to those in the stable Pr2 O3 crystal phases.",

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AU - Sato, Yukio

AU - Mizoguchi, Teruyasu

AU - Shibata, Naoya

AU - Yamamoto, Takahisa

AU - Hirayama, Tsukasa

AU - Ikuhara, Yuichi

PY - 2009/9/28

Y1 - 2009/9/28

N2 - The atomic arrangement and segregation of Pr dopants at a ZnO [0001] Σ49 grain boundary were investigated by Z -contrast scanning transmission electron microscopy and first-principles calculations. Scanning transmission electron microscopy revealed that Pr selectively segregated at three kinds of the grain boundary atomic sites. It was found that atomic arrangement of the Pr-doped ZnO [0001] Σ49 grain boundary was similar to that of the undoped GB, and Pr substituted at three kinds of Zn sites at the grain boundary. Comparison of the experimental image with the structure of the undoped grain boundary revealed that the Zn-O interatomic distances are the longest at these Zn sites. There was a tendency for lengths and electronic structures of Pr-O bonds at the Pr-doped ZnO Σ49 grain boundary, when compared with those in the Pr-doped ZnO crystal bulk, to be closer to those in the stable Pr2 O3 crystal phases.

AB - The atomic arrangement and segregation of Pr dopants at a ZnO [0001] Σ49 grain boundary were investigated by Z -contrast scanning transmission electron microscopy and first-principles calculations. Scanning transmission electron microscopy revealed that Pr selectively segregated at three kinds of the grain boundary atomic sites. It was found that atomic arrangement of the Pr-doped ZnO [0001] Σ49 grain boundary was similar to that of the undoped GB, and Pr substituted at three kinds of Zn sites at the grain boundary. Comparison of the experimental image with the structure of the undoped grain boundary revealed that the Zn-O interatomic distances are the longest at these Zn sites. There was a tendency for lengths and electronic structures of Pr-O bonds at the Pr-doped ZnO Σ49 grain boundary, when compared with those in the Pr-doped ZnO crystal bulk, to be closer to those in the stable Pr2 O3 crystal phases.

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