Title
N-doped graphene : polarization effects and structural properties N-doped graphene : polarization effects and structural properties
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Subject
Physics
Source (journal)
PHYSICAL REVIEW B
Volume/pages
93(2016) :17 , 7 p.
ISSN
2469-9950
Article Reference
174112
ISI
000376245900002
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations.
E-info
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Full text (open access)
https://repository.uantwerpen.be/docman/irua/a3ca47/134148.pdf
Handle