Structural, electronic, and magnetic properties of point defects in polyaniline (C3N) and graphene monolayers: A comparative study

The newly synthesized two-dimensional polyaniline ( C 3 N) is structurally similar to graphene and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to interesting features, like magnetization in an all carbon materi...

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Bibliographic Details
Published in:Journal of applied physics 2020-05, Vol.127 (19)
Main Authors: Sevim, K., Sevinçli, H.
Format: Article
Language:English
Subjects:
Applied physics
Comparative studies
Compressive properties
Density functional theory
Dissimilar metals
Divacancies
Graphene
Magnetic moments
Magnetic properties
Magnetism
Monolayers
Optical properties
Point defects
Polyanilines
Spintronics
Stoichiometry
Stone
Thermodynamic properties
Vacancies
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Summary:The newly synthesized two-dimensional polyaniline ( C 3 N) is structurally similar to graphene and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to interesting features, like magnetization in an all carbon material, we perform density functional theory calculations to investigate vacancy and Stone–Wales type point defects in monolayer C 3 N. We compare and contrast the structural, electronic, and magnetic properties of these defects with those in graphene. While monovacancies and Stone–Wales defects of C 3 N result in reconstructions similar to those in graphene, divacancies display dissimilar geometrical features. Different from graphene, all vacancies in C 3 N have metallic character because of altered stoichiometry; those that have low-coordinated atoms have finite magnetic moments. We further investigate the robustness of the reconstructed structures and the changes in the magnetic moments by applying tensile and compressive biaxial strain. We find that, with the advantage of finite bandgap, point defects in C 3 N are qualified as good candidates for future spintronics applications.
ISSN:0021-8979
1089-7550
DOI:10.1063/5.0004373