Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (01): 61-66.doi: 10.3866/PKU.WHXB20080111

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First-Principle Calculation of Nitrogen-Doped p-Type ZnO

CHEN Kun; FAN Guang-Han; ZHANG Yong; DING Shao-Feng   

  1. Institute of Optoelectronic Material and Technology, South China Normal University, Guangzhou 510631, P. R. China
  • Received:2007-08-13 Revised:2007-09-04 Published:2008-01-05
  • Contact: FAN Guang-Han

Abstract: The electronic structures of pure and N-doped wurtzite ZnO were calculated using first-principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state, the difference charge density, and the influence of p-type ZnO by H atom and N2 molecule were studied.

Key words: Density functional theory, First-principle, Ultrasoft pseudopotential method, N-doped wurtzite ZnO