Computational simulations of ZnO@GaN and GaN@ZnO core@shell nanotubes

Autor(es)

Marana, N. L. ^[1] ; Casassa, S. ^[2] ; Longo, E. ^[3] ; Sambrano, J. R. ^[1]

Afiliação do(s) autor(es)

^[1] Sao Paulo State Univ, CDMF, UNESP, Modeling & Mol Simulat Grp, Bauru, SP - Brazil

^[2] Torino Univ, Chem Dept, Theoret Grp Chem, Turin - Italy

^[3] Univ Fed Sao Carlos, Chem Inst, CDMF, Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Solid State Chemistry; v. 266, p. 217-225, OCT 2018.
• Citações Web of Science: 3

Resumo

The structural, electronic, and mechanical properties of armchair and zigzag chiralities double-walled and core@shell ZnO@GaN and GaN@ZnO nanotubes were investigated by periodic DFT/B3LYP calculations with an all-electron basis set. For both chiralities, GaN@ZnO presents minor strain and deposition energies, which predict that this nanotube can be easier formed and the GaN is the most favorable substrate (the core) than ZnO. On the other hand, the zigzag GaN@ZnO did not exhibit the major piezoelectric response, which is three times smaller than the ZnO@GaN nanotube, showing that the compression of the core@shell nanotube length is not favorable to this property. However, the piezoelectricity can be improved when the zigzag GaN@ZnO is under elongation. The elastic constants showed that the core@shell nanotubes are more rigid than the homogenous nanotubes and present higher piezoelectric constants. In addition, the projected DOS shows that GaN@ZnO has a type-II interface and ZnO@GaN has a type-I interface. Based on the results obtained from our theoretical models, the nanotubes have great potential for the experimental development of new electronic devices. (AU)

• 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
• 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