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

抄録

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.

収録刊行物

• Japanese Journal of Applied Physics (JJAP)

  Japanese Journal of Applied Physics (JJAP) 57 (4), 04-, 2018-04

  IOP Publishing

キーワード

• General Physics and Astronomy
• Physics and Astronomy (miscellaneous)
• General Engineering

詳細情報

• CRID: 1050282676648436992
• NII論文ID: 120006600952
• DOI: 10.7567/jjap.57.04fl11
• ISSN: 13474065
• ISSN: 00214922
• HANDLE: 2115/73356
• Web Site: http://stacks.iop.org/1347-4065/57/i=4S/a=04FL11/pdf
• Web Site: http://stacks.iop.org/1347-4065/57/i=4S/a=04FL11?key=crossref.0bf5c5baadb72955407f6f8d7f8c9689
• 本文言語コード: en
• 資料種別: journal article
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