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Nano Research 2019, 12(5): 1099-1104 https://doi.org/10.1007/s12274-019-2354-3
Research Article | Issue | Published: 11 March 2019

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

Show Author's Information Lulu Zhao1,  Lei Li1,  Huaping Sheng1,  He Zheng1( ),  Shuangfeng Jia1,  Weiwei Meng1,  Huihui Liu1,  Fan Cao1,  Huayu Peng1,  Jianbo 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;
Keywords:
first-principles, grain boundaries, atomistic structure, electronic property, scanning transmission electron microscopy (STEM)
Topics:
Copper oxidesElectronic propertiesElectronic structureGrain boundariesHigh resolution transmission electron microscopyNanosheetsScanning electron microscopyStructural design
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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Abstract Full text Electronic supplementary material About this article

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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Electronic supplementary material
About this article

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

Show Author's information Lulu Zhao1, Lei Li1, Huaping Sheng1, He Zheng1( ), Shuangfeng Jia1, Weiwei Meng1, Huihui Liu1, Fan Cao1, Huayu Peng1, Jianbo 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;

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.

Keywords: first-principles, grain boundaries, atomistic structure, electronic property, scanning transmission electron microscopy (STEM)

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Publication history
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Acknowledgements

Publication history

Received: 29 December 2018
Revised: 17 February 2019
Accepted: 20 February 2019
Published: 11 March 2019
Issue date: May 2019

Copyright

© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Acknowledgements

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 51671148, 51271134, J1210061, 11674251, 51501132, and 51601132), the Hubei Provincial Natural Science Foundation of China (Nos. 2016CFB446 and 2016CFB155), the Fundamental Research Funds for the Central Universities, the CERS-1-26 (CERS-China Equipment and Education Resources System), the China Postdoctoral Science Foundation (No. 2014T70734), the Open Research Fund of Science and Technology on High Strength Structural Materials Laboratory (Central South University), and the Suzhou Science and Technology project (No. SYG201619).

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