Theoretical study on electronic and electrical properties of nanostructural ZnO

Zhigang Zhu, Arunabhiram Chutia, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The electronic and electrical properties of ZnO semiconductor single wall nanotube were investigated using periodic supercell approach within density functional theory combined with tight-binding quantum chemistry method. Armchair (10, 10) and zigzag (10, 0) nanotubes were considered. The lower strain energies required to roll up a ZnO graphitic sheet into a tube and the negative cohesive energies implied the possibility for the formation of ZnO single wall nanotubes. It was shown that the band gaps between the valence band maximum (VBM) and conduction band minimum (CBM) of nanotubes calculated by means of the two methods are similar and are larger than that of the bulk ZnO. It was found that the band gaps of ZnO nanotube are relatively insensitive to the chirality and diameter. According to the estimated electrical conductivities, the non-defect bulk and nanotube ZnO exhibited insulator properties, while they exhibited semiconductor properties when oxygen vacancies are introduced in the structures. The relative stability and band gap of fullerene-like ZnO clusters were also analyzed.

Original languageEnglish
Pages (from-to)2999-3006
Number of pages8
JournalJapanese journal of applied physics
Volume47
Issue number4 PART 2
DOIs
Publication statusPublished - Apr 25 2008

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Electronic properties
Nanotubes
nanotubes
Electric properties
electrical properties
electronics
Energy gap
Semiconductor materials
Quantum chemistry
Chirality
quantum chemistry
Oxygen vacancies
Fullerenes
Valence bands
Strain energy
Conduction bands
chirality
fullerenes
Density functional theory
conduction bands

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Zhu, Z., Chutia, A., Sahnoun, R., Koyama, M., Tsuboi, H., Hatakeyama, N., ... Miyamoto, A. (2008). Theoretical study on electronic and electrical properties of nanostructural ZnO. Japanese journal of applied physics, 47(4 PART 2), 2999-3006. https://doi.org/10.1143/JJAP.47.2999

Theoretical study on electronic and electrical properties of nanostructural ZnO. / Zhu, Zhigang; Chutia, Arunabhiram; Sahnoun, Riadh; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.; Miyamoto, Akira.

In: Japanese journal of applied physics, Vol. 47, No. 4 PART 2, 25.04.2008, p. 2999-3006.

Research output: Contribution to journalArticle

Zhu, Z, Chutia, A, Sahnoun, R, Koyama, M, Tsuboi, H, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M, Del Carpio, CA & Miyamoto, A 2008, 'Theoretical study on electronic and electrical properties of nanostructural ZnO', Japanese journal of applied physics, vol. 47, no. 4 PART 2, pp. 2999-3006. https://doi.org/10.1143/JJAP.47.2999
Zhu Z, Chutia A, Sahnoun R, Koyama M, Tsuboi H, Hatakeyama N et al. Theoretical study on electronic and electrical properties of nanostructural ZnO. Japanese journal of applied physics. 2008 Apr 25;47(4 PART 2):2999-3006. https://doi.org/10.1143/JJAP.47.2999
Zhu, Zhigang ; Chutia, Arunabhiram ; Sahnoun, Riadh ; Koyama, Michihisa ; Tsuboi, Hideyuki ; Hatakeyama, Nozomu ; Endou, Akira ; Takaba, Hiromitsu ; Kubo, Momoji ; Del Carpio, Carlos A. ; Miyamoto, Akira. / Theoretical study on electronic and electrical properties of nanostructural ZnO. In: Japanese journal of applied physics. 2008 ; Vol. 47, No. 4 PART 2. pp. 2999-3006.
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