• 文献标题:   Structural, magnetic and electronic properties of armchair graphene nanoribbons interacting with Co: DFT investigations
  • 文献类型:   Article
  • 作  者:   TYAGI N, JAISWAL NK, JHA KK, SHARMA V, SRIVASTAVA P
  • 作者关键词:   electronic band structure, structural stability, spin polarization, iv characteristic
  • 出版物名称:   FERROELECTRICS
  • ISSN:   0015-0193 EI 1563-5112
  • 通讯作者地址:   Indian Inst Informat Technol Design Mfg
  • 被引频次:   1
  • DOI:   10.1080/00150193.2017.1361256
  • 出版年:   2017

▎ 摘  要

Theoretical investigations based on density functional theory (DFT) have been performed to reveal the effect of Co impurities on structural stability, magnetic and electronic properties of armchair graphene nanoribbons (AGNR). It is revealed that Co forms stable chemical bonding with host (C) atoms and settled in magnetic ground state. Calculated magnetic moment per Co atom was found to be 1.02-1.67 mu(B). Moreover, up to approximate to 70% spin polarization is also predicted which is a function of doping site. Present findings are useful to induce width independent metallicity in AGNR making them a potential candidate for contact/interconnect applications in upcoming nano-devices.