• 文献标题:   Electronic Structure and Charge Transport in Nanostripped Graphene
  • 文献类型:   Article
  • 作  者:   LIAN JX, LHERBIER A, WANG LJ, CHARLIER JC, BELJONNE D, OLIVIER Y
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Univ Mons
  • 被引频次:   2
  • DOI:   10.1021/acs.jpcc.6b06265
  • 出版年:   2016

▎ 摘  要

An attractive strategy to generate semiconducting graphene layers is delineating rows of spa defects along the armchair direction that disrupt the pi-conjugation and result in the formation of nanostripped structures with tunable band gap. This is investigated here using density functional theory (DFT) calculations, where we have assessed how much the electronic structure of the nanostructured graphene layers is affected by the density and structure of sp(3) defects. A parametrized tight-binding model is then mapped onto the DFT results, thereby allowing for extending the calculations to much larger system sizes (up to 106 atoms). We have next applied the real space Kubo-Greenwood formalism to investigate the charge transport characteristics in graphene with various percentages of sp(3) defects. The calculations show that although incomplete saturation of the sp(3) defects density lines leads to the appearance of localized states within the otherwise band gap, those states do not participate in electron transport along the system, which remains effectively confined in the so-created quasi-one-dimensional semiconducting channels.