A DFT study on stability and electronic structure of AlN nanotubes

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dc.authoridKURBAN, HASAN/0000-0003-3142-2866
dc.authoridMuz, Iskender/0000-0002-6882-5119
dc.authoridKurban, Mustafa/0000-0002-7263-0234
dc.contributor.authorMuz, Iskender
dc.contributor.authorKurban, Hasan
dc.contributor.authorKurban, Mustafa
dc.date.accessioned2024-12-24T19:27:31Z
dc.date.available2024-12-24T19:27:31Z
dc.date.issued2021
dc.departmentSiirt Üniversitesi
dc.description.abstractStructural, energetic, electronic, reactivity and stability properties of armchair (3,3), (4,4), (5,5), (6,6), (7,7), (8,8), (9,9) and (10,10) aluminum nitride nanotubes (AlNNTs) with different diameter have been probed using density functional theory (DFT) in terms of Moreover, the chemical reactivity characteristics of AlNNTs have performed via some of the quantum molecular descriptors. Our results also indicate that the increasing diameter of AlNNTs gives rise to notable changes in the electronic structure of the AlNNTs. Moreover, results for UV/vis spectra of AlNNTs indicate that the maximum wavelength absorption lie in the range 188-194 nm. The number Al-N bonds and segregation phenomena of Al and N atoms in the AlNNTs have been investigated to better understand the stability of AlNNTs. Besides, the energy gap and chemical hardness enhance with increase diameter of AlNNTs, thus resulting in a rise in the stability, while the AlNNTs with smaller can be considered as a candidate for the adsorption of gas molecules and drugs for nano-electronic applications.
dc.identifier.doi10.1016/j.mtcomm.2021.102118
dc.identifier.issn2352-4928
dc.identifier.scopus2-s2.0-85100656875
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.mtcomm.2021.102118
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6683
dc.identifier.volume26
dc.identifier.wosWOS:000634326100005
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofMaterials Today Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectAluminum nitride
dc.subjectNanotube
dc.subjectSegregation phenomena
dc.subjectEnergy gap
dc.subjectDFT
dc.titleA DFT study on stability and electronic structure of AlN nanotubes
dc.typeArticle

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