Title
A first-principles study of stable few-layer penta-silicene A first-principles study of stable few-layer penta-silicene
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Chemical Society [London] - Cambridge, 1999, currens
Volume/pages
18(2016) :27 , p. 18486-18492
ISSN
1463-9076
ISI
000379486200077
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
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https://repository.uantwerpen.be/docman/iruaauth/4ec4a8/134942.pdf
Handle