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Nano Research

Article Title

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

Authors

Lulu Zhao, 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
Lei Li, 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
Huaping Sheng, 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
He Zheng, 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
Shuangfeng Jia, 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
Weiwei Meng, 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
Huihui Liu, 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
Fan Cao, 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
Huayu Peng, 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
Jianbo Wang, 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

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

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.

Graphical Abstract

Publisher

Tsinghua University Press

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