title: Grain Boundary Structures and Electronic Properties of Hexagonal Boron Nitride on Cu(111).
abstract: Grain boundaries (GBs) of hexagonal boron nitride (h-BN) grown on Cu(111) were investigated by scanning tunneling microscopy/spectroscopy (STM/STS). The first experimental evidence of the GBs composed of square-octagon pairs (4|8 GBs) was given, together with those containing pentagon-heptagon pairs (5|7 GBs). Two types of GBs were found to exhibit significantly different electronic properties, where the band gap of the 5|7 GB was dramatically decreased as compared with that of the 4|8 GB, consistent with our obtained result from density functional theory (DFT) calculations. Moreover, the present work may provide a possibility of tuning the inert electronic property of h-BN via grain boundary engineering.
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Qiucheng
authors.initials: Q
authors.lastname: Li
authors.forename: Xiaolong
authors.initials: X
authors.lastname: Zou
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Mengxi
authors.initials: M
authors.lastname: Liu
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Jingyu
authors.initials: J
authors.lastname: Sun
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Yabo
authors.initials: Y
authors.lastname: Gao
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Yue
authors.initials: Y
authors.lastname: Qi
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.|Department of Materials Science and Engineering, College of Engineering, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Xiebo
authors.initials: X
authors.lastname: Zhou
authors.forename: Boris I
authors.initials: BI
authors.lastname: Yakobson
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.|Department of Materials Science and Engineering, College of Engineering, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Yanfeng
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Center for Nanochemistry (CNC), Beijing Science and Engineering Center for Nanocarbons, Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Academy for Advanced Interdisciplinary Studies, Peking University , Beijing 100871, People's Republic of China.
authors.forename: Zhongfan
authors.initials: Z
authors.lastname: Liu
keywords: Boron nitride; STM/STS; chemical vapor deposition; electronic properties; grain boundary