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Carbon-Doped Hexagonal Boron Nitride: Analysis as π-Conjugate Molecules Embedded in Two Dimensional Insulator

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Title: Carbon-Doped Hexagonal Boron Nitride: Analysis as π-Conjugate Molecules Embedded in Two Dimensional Insulator
Authors: Xie, Wei Browse this author
Yanase, Takashi Browse this author
Nagahama, Taro Browse this author →KAKEN DB
Shimada, Toshihiro Browse this author →KAKEN DB
Keywords: hexagonal boron nitride
carbon doping
electronic structure
DFT
Issue Date: 29-Jan-2016
Publisher: MDPI
Journal Title: C
Volume: 2
Issue: 1
Start Page: 2
Publisher DOI: 10.3390/c2010002
Abstract: We analyzed the electronic structures of carbon-doped hexagonal boron nitride, focusing on the comparison with the corresponding π-conjugate hydrocarbon molecules and odd-number substitution by first principle calculation. The band gaps are about the half that of the HOMO-LUMO gaps of corresponding hydrocarbons, except for the cis-butadiene structure in which aromatic hexagonal ring formation is important. Odd number doping makes metallic materials with very different work functions, depending upon the difference in B and N numbers, and has an expected application as electrodes for flexible devices.
Rights: https://creativecommons.org/licenses/by/4.0/
Type: article
URI: http://hdl.handle.net/2115/60721
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 島田 敏宏

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