Grain Boundary Structures and Electronic Properties of Hexagonal Boron Nitride on Cu(111)

被引：112

作者：

Li, Qiucheng ^{[1
]}

Zou, Xiaolong ^{[2
,3
,4
]}

Liu, Mengxi ^{[1
]}

Sun, Jingyu ^{[1
]}

Gao, Yabo ^{[1
]}

Qi, Yue ^{[1
]}

Zhou, Xiebo ^{[1
,5
]}

Yakobson, Boris I. ^{[2
,3
,4
]}

Zhang, Yanfeng ^{[1
,5
]}

Liu, Zhongfan ^{[1
]}

机构：

[1] Peking Univ, Acad Adv Interdisciplinary Studies, Beijing Sci & Engn Ctr Nanocarbons, Ctr Nanochem CNC,Beijing Natl Lab Mol Sci,Coll Ch, Beijing 100871, Peoples R China

[2] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA

[3] Rice Univ, Dept Chem, Houston, TX 77005 USA

[4] Rice Univ, Smalley Inst Nanoscale Sci & Technol, Houston, TX 77005 USA

[5] Peking Univ, Dept Mat Sci & Engn, Coll Engn, Beijing 100871, Peoples R China

来源：

NANO LETTERS | 2015年 / 15卷 / 09期

基金：

中国国家自然科学基金;

关键词：

Boron nitride; chemical vapor deposition; STM/STS; grain boundary; electronic properties; CHEMICAL-VAPOR-DEPOSITION; SCANNING-TUNNELING-MICROSCOPY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; POLYCRYSTALLINE GRAPHENE; MOLYBDENUM-DISULFIDE; CARBON NANOTUBES; HIGH-QUALITY; BASIS-SET; MONOLAYER;

D O I：

10.1021/acs.nanolett.5b01852

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 vertical bar 8 GBs) was given, together with those containing pentagon-heptagon pairs (5 vertical bar 7 GBs). Two types of GBs were found to exhibit significantly different electronic properties, where the band gap of the 5 vertical bar 7 GB was dramatically decreased as compared with that of the 4 vertical bar 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.

引用

页码：5804 / 5810

页数：7

共 53 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].