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

    研究成果: ジャーナルへの寄稿学術誌査読

    27 被引用数 (Scopus)


    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.

    ジャーナルJapanese journal of applied physics
    4 PART 2
    出版ステータス出版済み - 4月 25 2008

    !!!All Science Journal Classification (ASJC) codes

    • 工学(全般)
    • 物理学および天文学(全般)


    「Theoretical study on electronic and electrical properties of nanostructural ZnO」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。