• 文献标题:   Building Half-Metallicity in Graphene Nanoribbons by Direct Control over Edge States Occupation
  • 文献类型:   Article
  • 作  者:   ZHENG XH, WANG XL, ABTEW TA, ZENG Z
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   84
  • DOI:   10.1021/jp911203n
  • 出版年:   2010

▎ 摘  要

Electronic structures of zigzag edged graphene nanoribbons (ZGNRs) doped with boron (B) or nitrogen (N) atoms are investigated by spin polarized first-principle calculations. We find the a ZGNRs can be tuned to be either semiconducting, half-metallic by controlling the distance of the impurity atoms to the edges. A new scheme is identified to achieve full half-metallicity in ZGNRs by doping B atom at one edge and N atom at the other. We find that the origin of the half-metallicity is due to interaction between the edge states and B/N atoms which results in direct control over the electron occupation of the edge states. This mechanism is so robust that full half-metallicity can always be produced in ZGNRs irrespective of the ribbon width, which opens new possibilities for applications of ZGNRs in spintronic devices.