Nano Research

, Volume 3, Issue 10, pp 694–700

Graphene-like bilayer hexagonal silicon polymorph

Authors

  • Jaeil Bai
    • Department of Chemistry and Nebraska Center for Materials and NanoscienceUniversity of Nebraska-Lincoln
  • Hideki Tanaka
    • Department of ChemistryOkayama University
    • Department of Chemistry and Nebraska Center for Materials and NanoscienceUniversity of Nebraska-Lincoln
Open AccessResearch Article

DOI: 10.1007/s12274-010-0032-6

Abstract

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. https://static-content.springer.com/image/art%3A10.1007%2Fs12274-010-0032-6/MediaObjects/12274_2010_32_Fig1_HTML.jpg

Keywords

Bilayer hexagonal silicon slit pore semimetal two-dimensional polymorph

Copyright information

© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2010