Issue 27, 2016

A first-principles study of stable few-layer penta-silicene

Abstract

Recently penta-graphene was proposed as a stable two-dimensional carbon allotrope consisting of a single layer of interconnected carbon pentagons [Zhang et al., PNAS, 2015, 112, 2372]. Its silicon counterpart, penta-silicene, however, is not stable. In this work, we show that multilayers of penta-silicene form stable materials with semiconducting or metallic properties, depending on the stacking mode. We demonstrate their dynamic stability through their phonon spectrum and using molecular dynamics. A particular type of bilayer penta-silicene is found to have lower energy than all of the known hexagonal silicene bilayers and forms therefore the most stable bilayer silicon material predicted so far. The electronic and mechanical properties of these new silicon allotropes are studied in detail and their behavior under strain is investigated. We demonstrate that strain can be used to tune its band gap.

Graphical abstract: A first-principles study of stable few-layer penta-silicene

Supplementary files

Article information

Article type
Paper
Submitted
11 May 2016
Accepted
14 Jun 2016
First published
15 Jun 2016

Phys. Chem. Chem. Phys., 2016,18, 18486-18492

A first-principles study of stable few-layer penta-silicene

Y. Aierken, O. Leenaerts and F. M. Peeters, Phys. Chem. Chem. Phys., 2016, 18, 18486 DOI: 10.1039/C6CP03200A

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