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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP

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Autor(es):
Pinhal, Giovanne B. [1] ; Marana, Naiara L. [1] ; Fabris, Guilherme S. L. [1] ; Sambrano, Julio R. [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Sao Paulo State Univ, UNESP, Modeling & Mol Simulat Grp, CDMF, BR-17033360 Bauru, SP - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: THEORETICAL CHEMISTRY ACCOUNTS; v. 138, n. 2 JAN 28 2019.
Citações Web of Science: 0
Resumo

Density functional theory with B3LYP hybrid functional and all-electron basis set was applied to study the AlN (SWAlNNTs) and GaN (SWGaNNTs) single-walled nanotubes.Thestructural and electronic properties were analyzedin function of its diameter and chiralities. Additionally, the elastic and piezoelectric constants were calculated for armchair, zigzag and chiral nanotubes. The simulations showed that both, SWAlNNTs and SWGaNNTs, are easily formed from the graphene-like surface than from the respective bulk. As the diameter increases, the band gap energy also increases, but converges to the band gap energy of its precursor surface. The calculated elastic constants for bulk, graphene-like surface and nanotubes of AlN and GaN show that AlN, in all configurations, is more rigid than GaN. This effect can be related to the more pronounced ionic character of Al-N bond, which confers the stiffness of material. This stiffness affects the AlN nanotube formation, especially that with small diameter, that has the higher energy strain and formation energy for all chiralities. The AlN configurations have piezoelectric response similar to 25% greater than GaN. The AlN zigzag nanotube has the higher piezoelectric constant e(11), i.e., 0.84C/m(2). Compared to AlN bulk, the e(11) of nanotube is less than the e(33) of its bulk, 1.44C/m(2), but is higher when compared with the others' piezoelectric constants of bulk and surface. Therefore, although the nanotubes present the same stability in diameters above 20, AlN and GaN differ in their band gap energy, piezoelectric response and elastic constant, which will interfere directly with their application in electronic and piezoelectric devices, besides a possible functionalization, such as doping or molecule adsorption. (AU)

Processo FAPESP: 16/07476-9 - Nanotubos porosos de carbono e de semicondutores inorgânicos: uma abordagem computacional
Beneficiário:Julio Ricardo Sambrano
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
Beneficiário:Elson Longo da Silva
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
Processo FAPESP: 16/25500-4 - Funcionalização de nanotubos semicondutores via interface e adsorção de gases: uma abordagem computacional
Beneficiário:Naiara Letícia Marana
Linha de fomento: Bolsas no Brasil - Pós-Doutorado