Graphene-like bilayer hexagonal silicon polymorph

Jaeil Bai, Hideki Tanaka, Xiao C Zeng

Research output: Contribution to journalArticle

41 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)694-700
Number of pages7
JournalNano Research
Volume3
Issue number10
DOIs
StatePublished - Sep 22 2010

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Graphite
Silicon
Polymorphism
Graphene
Molecular dynamics
Metalloids
Nanopores
Computer simulation
Freezing
Band structure
Monolayers
Energy gap
Atoms
Liquids

Keywords

  • Bilayer hexagonal silicon
  • semimetal
  • slit pore
  • two-dimensional polymorph

ASJC Scopus subject areas

  • Materials Science(all)
  • Electrical and Electronic Engineering

Cite this

Graphene-like bilayer hexagonal silicon polymorph. / Bai, Jaeil; Tanaka, Hideki; Zeng, Xiao C.

In: Nano Research, Vol. 3, No. 10, 22.09.2010, p. 694-700.

Research output: Contribution to journalArticle

Bai, Jaeil ; Tanaka, Hideki ; Zeng, Xiao C. / Graphene-like bilayer hexagonal silicon polymorph. In: Nano Research. 2010 ; Vol. 3, No. 10. pp. 694-700.
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