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

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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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Acknowledgements

We are indebted to Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG), Financiadora de Estudos e Projetos (FINEP) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) for financial support.

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Authors and Affiliations

  1. Departamento de Física, Instituto de Ciências Exatas, Campus Universitário, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, 36036-900, Brazil

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

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  1. Eduily B. V. Freire
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  2. João Paulo A. de Mendonça
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  3. Saif Ullah
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  4. Geórgia M. A. Junqueira
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  5. Fernando Sato
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Corresponding authors

Correspondence to Saif Ullah or Geórgia M. A. Junqueira.

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Freire, E.B.V., de Mendonça, J.P.A., Ullah, S. et al. Exploring the effect of substitutional doping on the electronic properties of graphene oxide. J Mater Sci 53, 7516–7526 (2018). https://doi.org/10.1007/s10853-018-2076-z

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  • DOI: https://doi.org/10.1007/s10853-018-2076-z

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