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Research Article

Atomistic insight into ordered defect superstructures at novel grain boundaries in CuO nanosheets: From structures to electronic properties

Lulu Zhao1Lei Li1Huaping Sheng1He Zheng1( )Shuangfeng Jia1Weiwei Meng1Huihui Liu1Fan Cao1Huayu Peng1Jianbo Wang1,2( )
School of Physics and Technology,Center for Electron Microscopy, MOE Key Laboratory of Artificial Micro- and Nano-structures, and Institute for Advanced Studies, Wuhan University,Wuhan,430072,China;
Science and Technology on High Strength Structural Materials Laboratory,Central South University,Changsha,410083,China;
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Abstract

Determining atomistic structures of grain boundaries (GBs) is essential to understand structure–property interplay in oxides. Here, different GB superstructures in CuO nanosheets, including (111) and (114) twinning boundaries (TBs) and (002)/(223) GB, are investigated. Unlike the lower-energy stoichiometric (111) TB, both experimental and first-principles investigations reveal a severe segregation of Cu and O vacancies and a nonstoichiometric property at (114) TB, which may facilitate ionic transportation and provide space for elemental segregation. More importantly, the calculated electronic structures have shown the increased conductivity as well as the unanticipated magnetism in both (114) TB and (002)/(223) GB. These findings could contribute to the race towards the property-directing structural design by GB engineering.

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Nano Research
Pages 1099-1104
Cite this article:
Zhao L, Li L, Sheng H, et al. Atomistic insight into ordered defect superstructures at novel grain boundaries in CuO nanosheets: From structures to electronic properties. Nano Research, 2019, 12(5): 1099-1104. https://doi.org/10.1007/s12274-019-2354-3
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Received: 29 December 2018
Revised: 17 February 2019
Accepted: 20 February 2019
Published: 11 March 2019
© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2019
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