Journal
NANO RESEARCH
Volume 3, Issue 10, Pages 694-700Publisher
TSINGHUA UNIV PRESS
DOI: 10.1007/s12274-010-0032-6
Keywords
Bilayer hexagonal silicon; slit pore; semimetal; two-dimensional polymorph
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Funding
- Department of Energy (DOE) [DE-FG02-04ER46164]
- Nebraska Research Initiative
- University of Nebraska's Holland Computing Center
- Grants-in-Aid for Scientific Research [21245006] Funding Source: KAKEN
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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.
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