Gas adsorption, energetics and electronic properties of boron- and nitrogen-doped bilayer graphenes

Yoshitaka Fujimoto, Susumu Saito

研究成果: ジャーナルへの寄稿学術誌査読

24 被引用数 (Scopus)

抄録

We study stabilities and electronic properties of several environmental polluting or toxic gas molecules (CO, CO2, NO, and NO2) adsorbed on B and N atoms in bilayer graphene using first-principles electronic-structure calculations. We find that NO and NO2 molecules can be bound chemically on B-doped bilayer graphene with large adsorption energies, while CO and CO2 molecules are not adsorbed chemically on B-doped one. In the case of the N-doped graphene, all four gases do not bind with chemical bonds but adsorb rather physically with small adsorption energies at long distances between gases and graphene. The adsorptions of NO and NO2 molecules on B-doped bilayer graphene induce the acceptor states above the Fermi energy, and we also find that the charge transfer takes place when the NO and the NO2 molecules are adsorbed. Thereby, the B-doped bilayer graphene is expected to be useful for NO and NO2 gas sensor materials.

本文言語英語
ページ(範囲)55-61
ページ数7
ジャーナルChemical Physics
478
DOI
出版ステータス出版済み - 10月 20 2016
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 物理学および天文学一般
  • 物理化学および理論化学

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