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Citation: CHEN Kun, FAN Guang-Han, ZHANG Yong, DING Shao-Feng. First-Principle Calculation of Nitrogen-Doped p-Type ZnO[J]. Acta Physico-Chimica Sinica, ;2008, 24(01): 61-66. doi: 10.3866/PKU.WHXB20080111 shu

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

1.
Institute of Optoelectronic Material and Technology, South China Normal University, Guangzhou 510631, P. R. China

Received Date: 13 August 2007
Available Online: 26 November 2007

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.
- Density functional theory; First-principle; Ultrasoft pseudopotential method; N-doped wurtzite ZnO
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