Structural and electronic properties of a single C chain doped zigzag BN nanoribbons期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Structural and electronic properties of a single C chain doped zigzag BN nanoribbons

Authors:	Ping Wu Qianwen Wang Gengyu Cao Fuling Tang Min Huang

Institution:	1. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, PR China;2. University of the Chinese Academy of Sciences, Beijing 10004, PR China;3. State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 73005, PR China

Abstract:	The effects of single C-chain on the stability, structural and electronic properties of zigzag BN nanoribbons (ZBNNRs) were investigated by first-principles calculations. C-chain was expected to dope at B-edge for all the ribbon widths _N_z $N_{z}$ considered. The band gaps of C-chain doped _N_z $N_{z}$ -ZBNNR are narrower than that of perfect ZBNNR due to new localized states induced by C-chain. The band gaps of _N_z $N_{z}$ -ZBNNR-C(n ) are direct except for the case of C-chain position n=2 $n = 2$ . Band gaps of BN nanoribbons are tunable by C-chain and its position n, which may endow the potential applications of BNNR in electronics.

Keywords:	C chain doping Zigzag BN nanoribbon Density function theory (DFT) Electronic property
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