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DFT calculations on the structural and electronic properties of vacancy effects in the silicon nanowires

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Abstract

A theoretical study was undertaken of the effects of single and multiple vacancies created at different surface sites of a non-passivated silicon nanowire (SiNW) with diameter ~11.0 Å, grown in the [001] direction. The results showed that vacancies at vertex site were most energetically favorable, due to the surface dimerization process, which was responsible for metallic or semi-metallic behavior in the perfect [001] SiNW. Modifications at wavefunction localization due surface dimerization and their consequences at electronic properties were also investigated and provided helpful information on application of these materials as gas-sensing nanodevices.

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Authors and Affiliations

  1. Departamento de Ciências Naturais, Universidade Federal de São João Del-Rei, Praça Dom Helvécio, 74, Fábricas, São João Del-Rei, MG, 36301-160, Brazil

    Fernanda L. A. Cruz, Horácio W. L. Alves & Ana Claudia M. Carvalho

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

    Fernando Sato

Authors
  1. Fernanda L. A. Cruz
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  2. Horácio W. L. Alves
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  3. Fernando Sato
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  4. Ana Claudia M. Carvalho
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Correspondence to Ana Claudia M. Carvalho.

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Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2019-90571-6 .

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Cruz, F.L.A., Alves, H.W.L., Sato, F. et al. DFT calculations on the structural and electronic properties of vacancy effects in the silicon nanowires. Eur. Phys. J. B 92, 66 (2019). https://doi.org/10.1140/epjb/e2019-90571-6

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  • DOI: https://doi.org/10.1140/epjb/e2019-90571-6

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