• 文献标题:   Graphene-Like Bilayer Hexagonal Silicon Polymorph
  • 文献类型:   Article
  • 作  者:   BAI J, TANAKA H, ZENG XC
  • 作者关键词:   bilayer hexagonal silicon, slit pore, semimetal, twodimensional polymorph
  • 出版物名称:   NANO RESEARCH
  • ISSN:   1998-0124
  • 通讯作者地址:   Univ Nebraska
  • 被引频次:   41
  • DOI:   10.1007/s12274-010-0032-6
  • 出版年:   2010

▎ 摘  要

We present molecular dynamics simulation evidence for a freezing transition from liquid silicon to quasi-two-dimensional (quasi-2D) bilayer silicon in a slit nanopore. This new quasi-2D polymorph of silicon exhibits a bilayer hexagonal structure in which the covalent coordination number of every silicon atom is four. Quantum molecular dynamics simulations show that the stand-alone bilayer silicon (without the confinement) is still stable at 400 K. Electronic band-structure calculations suggest that the bilayer hexagonal silicon is a quasi-2D semimetal, similar to a graphene monolayer, but with an indirect zero band gap.