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

• Xie, Wei

• Yanase, Takashi

• Nagahama, Taro

• Shimada, Toshihiro

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.

収録刊行物

• C

  C 2 (1), 2-, 2016-01-29

  MDPI

キーワード

• hexagonal boron nitride
• carbon doping
• electronic structure
• DFT

詳細情報

• CRID: 1050845763949539840
• NII論文ID: 120005703692
• ISSN: 23115629
• HANDLE: 2115/60721
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles