• 文献标题:   Band Gap Engineering in Zigzag Graphene Nanoribbons-An Ab Initio Approach
  • 文献类型:   Article
  • 作  者:   CHAUHAN SS, SRIVASTAVA P, SHRIVASTAVA AK
  • 作者关键词:   armchair, zigzag, band gap, electronic propertie, stability, bloch state
  • 出版物名称:   JOURNAL OF COMPUTATIONAL THEORETICAL NANOSCIENCE
  • ISSN:   1546-1955 EI 1546-1963
  • 通讯作者地址:   ITM Univ
  • 被引频次:   19
  • DOI:   10.1166/jctn.2012.2147
  • 出版年:   2012

▎ 摘  要

We present first principles study based on spin polarized density functional theory for electronic properties of armchair graphene nanoribbons (AGNRs) and Bloch state study in zigzag graphene nanoribbons (ZGNRs) passivated with hydrogen atoms. We have investigated the spin-dependent band structure of zigzag graphene nanoribbons. It is observed that these zigzag ribbons are metallic without spin consideration while band gap opens up when spin included. We have also plotted conduction and valence band Bloch states for various k-points and observed that the two spin-components are localized on opposite sides of the ribbon.