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C 2016, 2(1), 2; doi:10.3390/c2010002

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

Division of Applied Chemistry, Faculty of Engineering, Hokkaido University, Kita 13 Nishi 8 Kita-ku, Sapporo 060-8628, Japan; CREST, Japan Science and Technology Agency (JST), Tokyo, Japan
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Authors to whom correspondence should be addressed.
Academic Editor: Jong-Sung Yu
Received: 1 January 2016 / Revised: 20 January 2016 / Accepted: 25 January 2016 / Published: 29 January 2016
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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. View Full-Text
Keywords: hexagonal boron nitride; carbon doping; electronic structure; DFT hexagonal boron nitride; carbon doping; electronic structure; DFT
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MDPI and ACS Style

Xie, W.; Yanase, T.; Nagahama, T.; Shimada, T. Carbon-Doped Hexagonal Boron Nitride: Analysis as π-Conjugate Molecules Embedded in Two Dimensional Insulator. C 2016, 2, 2.

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