Rich interfacial chemistry and properties of carbon-doped hexagonal boron nitride nanosheets revealed by electronic structure calculations

Xie, Wei; Tamura, Takahiro; Yanase, Takashi; Nagahama, Taro; Shimada, Toshihiro

doi:10.7567/JJAP.57.04FL11


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Rich interfacial chemistry and properties of carbon-doped hexagonal boron nitride nanosheets revealed by electronic structure calculations

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Title:	Rich interfacial chemistry and properties of carbon-doped hexagonal boron nitride nanosheets revealed by electronic structure calculations
Authors:	Xie, Wei Browse this author
	Tamura, Takahiro Browse this author
	Yanase, Takashi Browse this author
	Nagahama, Taro Browse this author
	Shimada, Toshihiro Browse this author →KAKEN DB
Issue Date:	Apr-2018
Publisher:	IOP Publishing
Journal Title:	Japanese Journal of Applied Physics (JJAP)
Volume:	57
Issue:	4
Start Page:	04FL11
Publisher DOI:	10.7567/JJAP.57.04FL11
Abstract:	The effect of C doping to hexagonal boron nitride (h-BN) to its electronic structure is examined by first principles calculations using the association from p-electron systems of organic molecules embedded in a two-dimensional insulator. In a monolayered carbon-doped structure, odd-number doping with carbon atoms confers metallic properties with different work functions. Various electronic interactions occur between two layers with odd-number carbon substitution. A direct sp(3) covalent chemical bond is formed when C replaces adjacent B and N in different layers. A charge transfer complex between layers is found when C replaces B and N in the next-neighboring region, which results in narrower band gaps (e.g., 0.37 eV). Direct bonding between C and B atoms is found when two C atoms in different layers are at a certain distance. (C) 2018 The Japan Society of Applied Physics.
Rights:	©2018 The Japan Society of Applied Physics
Type:	article (author version)
URI:	http://hdl.handle.net/2115/73356
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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