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2014 | 12 | 1 | 53-59
Tytuł artykułu

Influence of point defects on the structural and electronic properties of SiC nanotubes

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
We have performed studies of the structural and electronic properties of functionalized single wall silicon carbide nanotubes (SW-SiCNTs) with chirality (5,5). Our first principles studies are done using density functional theory. The exchange-correlation energies are modeled according to the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA) and the DNP basis function with double polarization is applied. To determine the most stable geometry, we have applied the minimum energy criterion considering several initial configurations of the hydroxyl (OH) functional group interacting with the single wall SiCNT. In particular, we tested different orientations of the OH adsorbed on the nanotube surface (oriented towards the Si or C atoms) and at the end of the nanotube. Results indicate that the most favorable geometry corresponds to OH adsorption (chemisorption) at the end of the nanotube. The polarity increases yielding better conditions for solubility and dispersion. The work function of the SW-SiCNT-OH is reduced, which in turn favors conditions for field emission properties (FEPs). Finally, the presence of silicon or carbon mono-vacancies in the functionalized nanotubes suggests this may be a good structure to fabricate semiconductor devices [...]
Wydawca

Czasopismo
Rocznik
Tom
12
Numer
1
Strony
53-59
Opis fizyczny
Daty
wydano
2014-01-01
online
2013-10-27
Twórcy
  • Chemical Engineering Faculty, Ciudad Universitaria, Autonomous University of Puebla, San Manuel, Puebla, Codigo, 72570, Mexico, echigoa@yahoo.es
  • Institute of Physics ‘Luis Rivera Terrazas’, Autonomous University of Puebla, P. O. Box J-48, Puebla, 72570, Mexico
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-013-0357-6
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