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Proceedings Paper

First-principles study on distribution of Ag in ZnO
Author(s): Qixin Wan; Zhihua Xiong; Dongmei Li; Guodong Liu; Jianfei Peng
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Paper Abstract

Except for the group-V dopants, Ag, as a group IB element, could also act as an acceptor in ZnO, if incorporated on substitutional Zn sites. In this paper, first-principles density-functional calculations have been performed to investigate various distributions of Ag in ZnO. The first-principles calculations were carried out using the density functional theory with the generalized gradient approximation (GGA) and the projector augmented wave (PAW) pseudopotentials. The supercell employed contained 32 atoms that corresponded to a 2×2×2 supercell of ZnO. The various distributions of Ag in ZnO have been calculated corresponding to each possible location. In conclusion, the calculation results show that the formation energies of Ag on the substitutional Zn site (AgZn) and incorporation in the interstitial site (Agi) are smaller than that of Ag on the O site (AgO). When AgZn and Agi coexist and are partitioned by an oxygen atom layer, the formation energy and the total energy is the smallest. As a result, Ag prefers to distribute discretely in Ag doped ZnO. It is also found that our results are in agreement with other experimental results.

Paper Details

Date Published: 13 October 2009
PDF: 7 pages
Proc. SPIE 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies, 75180E (13 October 2009); doi: 10.1117/12.843209
Show Author Affiliations
Qixin Wan, Jiangxi Science and Technology Normal Univ. (China)
Zhihua Xiong, Jiangxi Science and Technology Normal Univ. (China)
Dongmei Li, Jiangxi Science and Technology Normal Univ. (China)
Guodong Liu, Jiangxi Science and Technology Normal Univ. (China)
Jianfei Peng, Jiangxi Science and Technology Normal Univ. (China)


Published in SPIE Proceedings Vol. 7518:
Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies

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