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

  • Fernanda L. A. Cruz
  • Horácio W. L. Alves
  • Fernando Sato
  • Ana Claudia M. CarvalhoEmail author
Regular Article
  • 44 Downloads

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.

Graphical abstract

Keywords

Mesoscopic and Nanoscale Systems 

Supplementary material

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Copyright information

© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Fernanda L. A. Cruz
    • 1
  • Horácio W. L. Alves
    • 1
  • Fernando Sato
    • 2
  • Ana Claudia M. Carvalho
    • 1
    Email author
  1. 1.Departamento de Ciências Naturais, Universidade Federal de São João Del-ReiSão João Del-ReiBrazil
  2. 2.Departmento de Física, Instituto de Ciências Exatas, Campus Universitário, Universidade Federal de Juiz de ForaJuiz de ForaBrazil

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