Paper Title:
First-Principles Study on the Conductive Properties of P-Doped ZnO
  Abstract

In the present paper, the lattice structure, band structure and density of state of pure and P-doped ZnO are calculated by first-principle method based on density functional theory. By analyzing the Mulliken charge overlap population and bond length, it is found that the bond of P-Zn is longer and stronger than O-Zn bond for PO-ZnO. But for PZn-ZnO, the O-P bond becomes shorter and more powerful than O-Zn bond. Also, weak O-O bonds are formed in this case. Our results show that the final total energy of PO-ZnO is lower than PZn-ZnO. The lattice structure of PO-ZnO is more stability than PZn-ZnO. For PO-ZnO, The Fermi level moves into the valence band, which expresses that the holes appear on the top of valence band and thus the PO-ZnO exhibits p-type conductivity. For PZn-ZnO, the Fermi level moves up to the conductor band and the total density of states shifts to the lower energy region, thus PZn-ZnO shows the n-type conductivity.

  Info
Periodical
Advanced Materials Research (Volumes 79-82)
Edited by
Yansheng Yin and Xin Wang
Pages
1253-1256
DOI
10.4028/www.scientific.net/AMR.79-82.1253
Citation
L. Guan, Q. Li, X. Li, J. X. Guo, B. Geng, L. T. Jin, Q. X. Zhao, J. W. Zhao, B. T. Liu, "First-Principles Study on the Conductive Properties of P-Doped ZnO", Advanced Materials Research, Vols. 79-82, pp. 1253-1256, 2009
Online since
August 2009
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Price
$32.00
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