First-Principles Study on the Conductive Properties of P-Doped ZnO

Abstract:

Article Preview

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 et al., "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

Export:

Price:

$35.00

In order to see related information, you need to Login.

In order to see related information, you need to Login.