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Under pressure : control of strain, phonons and bandgap opening in rippled graphene
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Monteverde, U., Pal, J., Migliorato, M. A., Missous, M., Bangert, U., Zan, R., Kashtiban, Reza J. and Powell, D. (2015) Under pressure : control of strain, phonons and bandgap opening in rippled graphene. Carbon, 91 . pp. 266-274. doi:10.1016/j.carbon.2015.04.044 ISSN 0008-6223.
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Official URL: http://dx.doi.org/10.1016/j.carbon.2015.04.044
Abstract
Two-dimensional (2D) layers like graphene are subject to long-wavelength fluctuations that manifest themselves as strong height fluctuations (ripples). In order to control the ripples, their relationship with external strain needs to be established. We therefore perform molecular dynamics (MD) of suspended graphene, by the use of a newly developed force field model (MMP) that we prove to be extremely accurate for both C Diamond and Graphene. The MMP potential successfully reproduces the energy of the σ-bonds in both sp3 and sp2 configuration. Our MD simulations and experimental electron microscopy analysis reveal that ordered and static ripples form spontaneously as a direct response to external pressure. Furthermore the morphology of graphene and strain response of the crystal bonds differ depending on the particular directions where external pressure is present. Different regions of the strained graphene sheet are then investigated by tight-binding. Localized bandgap opening is reported for specific strain combinations, which also results in particular signatures in the phonon spectrum. Such controllable morphological changes can therefore provide a means to practically control and tune the electronic and transport properties of graphene for applications as optoelectronic and nanoelectromechanical devices.
Item Type: | Journal Article | ||||||||||
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Subjects: | T Technology > TA Engineering (General). Civil engineering (General) | ||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||
Library of Congress Subject Headings (LCSH): | Graphene -- Testing, Molecular dynamics, Electron microscopy , Nanoelectromechanical systems | ||||||||||
Journal or Publication Title: | Carbon | ||||||||||
Publisher: | Pergamon | ||||||||||
ISSN: | 0008-6223 | ||||||||||
Official Date: | September 2015 | ||||||||||
Dates: |
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Volume: | 91 | ||||||||||
Page Range: | pp. 266-274 | ||||||||||
DOI: | 10.1016/j.carbon.2015.04.044 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||
Date of first compliant deposit: | 16 December 2016 | ||||||||||
Date of first compliant Open Access: | 16 December 2016 | ||||||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) |
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