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A Theoretical Study on the Conductivity of Carbon Doped BNNT
Author(s) -
Zhao JingXang,
Tian Ying,
Dai BaiQing
Publication year - 2005
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200500059
Subject(s) - chemistry , conductivity , doping , substitution (logic) , boron nitride , carbon fibers , density functional theory , boron , computational chemistry , condensed matter physics , organic chemistry , composite number , physics , materials science , computer science , composite material , programming language
From the changes in energy band, density of state (DOS) and electronic structure calculated by the DFT/B3LYP method, the conductivity of carbon doped boron‐nitride nanotube (BNNT), which is formed by C‐C bond substituting B‐N bond, was discussed. The results indicate that the substitution will strengthen the conductivity of the tube, and its semi‐conductivity might be adjusted by controlling the substitution.