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Applied Physics Letters / Volume 96 / Issue 22 / NANOSCALE SCIENCE AND DESIGN

Appl. Phys. Lett. 96, 223113 (2010); http://dx.doi.org/10.1063/1.3442507 (3 pages)

Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet

Yang Zhang, Shun-Qing Wu, Yu-Hua Wen, and Zi-Zhong Zhu

Department of Physics, Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, People's Republic of China

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(Received 14 January 2010; accepted 11 May 2010; published online 4 June 2010)

First-principles calculations were used to investigate the electronic and magnetic properties of surface-passivated ZnO graphitic sheets. The results show that ZnO graphitic sheet with hydrogenation on both O and Zn atoms exhibits indirect band gap, while ZnO graphitic sheet is found to be metallic for hydrogenation on only O atoms and magnetic semiconducting for surface passivation by H or NH2 on only Zn atoms. The relative stability of ZnO graphitic sheet passivated by H or NH2 has also been discussed.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, energy gap, hydrogenation, II-VI semiconductors, magnetic moments, magnetic semiconductors, passivation, surface structure, wide band gap semiconductors, zinc compounds

PACS

  • 71.20.Nr

    Semiconductor compounds

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 75.50.Pp

    Magnetic semiconductors

  • 68.35.bg

    Semiconductors

  • 75.30.Cr

    Saturation moments and magnetic susceptibilities

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3442507

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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