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


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Article Info

DATE

2019-04

AUTHORS

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

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. More... »

PAGES

66

Identifiers

URI

http://scigraph.springernature.com/pub.10.1140/epjb/e2019-90571-6

DOI

http://dx.doi.org/10.1140/epjb/e2019-90571-6

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1113106936


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