Electronic properties of graphene nanoribbons doped with zinc, cadmium, mercury atoms

Electronic properties of graphene nanoribbons doped with zinc, cadmium, mercury atoms

The effect of substitutional impurities as Zinc (Zn), Cadmium (Cd) and Mercury (Hg) on electronic properties of graphene nanoribbons (GNRs) was investigated by using Density Functional Theory (DFT). A substantial change in the electronic properties of GNR structures was observed while changing the p...

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Bibliographic Details
Published in:Physica. E, Low-dimensional systems & nanostructures Vol. 104; pp. 124 - 129
Main Authors: Omeroglu, O., Kutlu, E., Narin, P., Lisesivdin, S.B., Ozbay, E.
Format: Journal Article
Language:English
Published: Elsevier B.V 01-10-2018
Subjects:
Cadmium
DFT
Doping
Graphene nanoribbon
Mercury
Zinc
Cadmium
DFT
Mercury
Graphene nanoribbon
Zinc
Doping
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Summary:The effect of substitutional impurities as Zinc (Zn), Cadmium (Cd) and Mercury (Hg) on electronic properties of graphene nanoribbons (GNRs) was investigated by using Density Functional Theory (DFT). A substantial change in the electronic properties of GNR structures was observed while changing the position of dopant atom from the edge to the center of armchair graphene nanoribbons (AGNRs) and zigzag graphene nanoribbons (ZGNRs). The calculations are shown that the electronic band gap of GNRs can be controlled depending on the position of dopant atoms. The calculated electronic band structures for both AGNRs and ZGNRs show spin-dependent metallic or semiconductor behavior according to the position of dopant atoms. From the Density of States (DOS) information, quasi-zero-dimensional (Q0D) and quasi-one-dimensional (Q1D) type behaviors are observed. It is shown that because the doped ZGNRs had the lowest total energies, ZGNRs are energetically more stable than AGNRs. •Electronic properties of GNRs with group IIB atoms have been investigated with DFT.•Spintronic properties of GNRs have been determined.•Q0D and Q1D behaviors have been observed in GNRs.•Structural stability of GNRs have been specified.
ISSN:1386-9477
1873-1759
DOI:10.1016/j.physe.2018.07.017