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 and Ana Claudia M. Carvalho ()
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Fernanda L. A. Cruz: Departamento de Ciências Naturais, Universidade Federal de São João Del-Rei
Horácio W. L. Alves: Departamento de Ciências Naturais, Universidade Federal de São João Del-Rei
Fernando Sato: Departmento de Física, Instituto de Ciências Exatas, Campus Universitário, Universidade Federal de Juiz de Fora
Ana Claudia M. Carvalho: Departamento de Ciências Naturais, Universidade Federal de São João Del-Rei

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 4, 1-6

Abstract: 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 (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-90571-6

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