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Journal of Materials Science
Published in: Journal of Materials Science 10/2018

31-01-2018 | Electronic materials

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

Authors: Eduily B. V. Freire, João Paulo A. de Mendonça, Saif Ullah, Geórgia M. A. Junqueira, Fernando Sato

Published in: Journal of Materials Science | Issue 10/2018

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Abstract

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.
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Appendix
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Metadata
Title
Exploring the effect of substitutional doping on the electronic properties of graphene oxide
Authors
Eduily B. V. Freire
João Paulo A. de Mendonça
Saif Ullah
Geórgia M. A. Junqueira
Fernando Sato
Publication date
31-01-2018
Publisher
Springer US
Published in
Journal of Materials Science / Issue 10/2018
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-018-2076-z

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