• 文献标题:   N-Doped Hybrid Graphene and Boron Nitride Armchair Nanoribbons As Nonmagnetic Semiconductors with Widely Tunable Electronic Properties
  • 文献类型:   Article
  • 作  者:   HABIBPOUR R, KASHI E, VAZIRIB R
  • 作者关键词:   chemical propertie, dft, electronic propertie, ndoped hybrid agbnnr
  • 出版物名称:   RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   0036-0244 EI 1531-863X
  • 通讯作者地址:   Iranian Res Org Sci Technol
  • 被引频次:   2
  • DOI:   10.1134/S0036024418030226
  • 出版年:   2018

▎ 摘  要

The electronic and chemical properties of N-doped hybrid graphene and boron nitride armchair nanoribbons (N-doped a-GBNNRs) in comparison with graphene armchair nanoribbon (pristine a-GNR) and hybrid graphene and boron nitride armchair nanoribbon (C-3BN) are investigated using the density functional theory method. The results show that all the mentioned nanoribbons are nonmagnetic direct semiconductors and all the graphitic N-doped a-GBNNRs are n-type semiconductors while the rest are p-type semiconductors. The N-doped graphitic 2 and N-doped graphitic 3 structures have the lowest work function and the highest number of valence electrons (Lowdin charges) which confirms that they are effective for use in electronic device applications.