Exploring the effect of substitutional doping on the electronic properties of graphene oxide

Through molecular and solid-state approaches, structural and electronic properties of graphene oxide (GO) using substitutional doping were studied. Nitrogen, boron, phosphorus, silicon, aluminum, arsenic, and germanium atoms were integrated to GO at various sites to search for a suitable candidate t...

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Bibliographic Details
Published in:Journal of materials science 2018-05, Vol.53 (10), p.7516-7526
Main Authors: Freire, Eduily B. V., de Mendonça, João Paulo A., Ullah, Saif, Junqueira, Geórgia M. A., Sato, Fernando
Format: Article
Language:English
Subjects:
Aluminum
Arsenic
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Comparative analysis
Crystallography and Scattering Methods
Dopants
Doping
Electronic Materials
Electronic properties
Energy gap
Germanium
Graphene
Graphite
Materials Science
Nitrogen
Polymer Sciences
Silicon
Solid Mechanics
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Summary:Through molecular and solid-state approaches, structural and electronic properties of graphene oxide (GO) using substitutional doping were studied. Nitrogen, boron, phosphorus, silicon, aluminum, arsenic, and germanium atoms were integrated to GO at various sites to search for a suitable candidate that can reduce the energy gap of GO. As per our molecular investigations, Si- and Ge-doped GO reduces nearly 10% of the gap compared to the undoped molecule, while P, As, and N doping enhance the gap more than 50%. B and mainly Al (more energetically favorable structures) were found to be a suitable choice to be doped in GO, as it causes up to a 60% reduction in the energy gap compared to that of pristine GO. Moreover, the periodic calculations revealed that the introduction of Al can turn the GO structure into a metallic one. In addition, our studies disclosed that not only the dopant type but also the dopant sites are crucial in order to alter the electronic properties of GO.
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-018-2076-z