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

Xie, Wei; Yanase, Takashi; Nagahama, Taro et al.

C, 2016, 2(1), 2

Permalink : https://hdl.handle.net/2115/60721

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アクセス権	open access
URI	https://hdl.handle.net/2115/60721
タイトル	Carbon-Doped Hexagonal Boron Nitride: Analysis as π-Conjugate Molecules Embedded in Two Dimensional Insulator
著者	Xie, Wei ; Yanase, Takashi ; Nagahama, Taro ; Shimada, Toshihiro
著者名 Xie, Wei
著者名 Yanase, Takashi
e-Rad_Researcher 20357651 著者名 Nagahama, Taro
e-Rad_Researcher 10262148 著者名 Shimada, Toshihiro
言語	英語
キーワード	hexagonal boron nitride
	carbon doping
	electronic structure
	DFT
発行日	2016-01-29
出版者	MDPI
収録物名	C
巻(号)	2(1)
ページ	2
抄録	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.
資源タイプ	学術雑誌論文
出版タイプ	Version of Record
権利情報	Creative Commons Attribution 4.0 International
EISSN	2311-5629
関連情報 (isIdenticalTo)	出版社版DOI https://doi.org/10.3390/c2010002