Share Email Print
cover

Proceedings Paper

First-principles calculations of crystal structure of AgxZn1-xO alloys
Author(s): Qixin Wan; Zhihua Xiong; Dongmei Li; Guodong Liu
Format Member Price Non-Member Price
PDF $14.40 $18.00

Paper Abstract

In this paper we have studied AgxZn1-xO alloys by the method of the density functional theory with the generalized gradient approximation and the projector augmented wave pseudopotentials. In order to calculate the crystal structure of the AgxZn1-xO alloys with wurtzite structure, we adopt a 32-atom AgnZn16-nO16 supercell which allows the simulation of the silver composition x=0.0, 0.0625, 0.125, 0.25, 0.375, 0.50, 0.625, 0.75, 0.875, and 1.0. The calculated results show that the formation energies and the calculated lattice constants of AgxZn1-xO increases by the x increasing. As a result, the doping of Ag becomes more difficult with the increment of Ag concentration. Furthermore,the solid solubility of Ag in wurtzite ZnO is small.

Paper Details

Date Published: 12 October 2009
PDF: 6 pages
Proc. SPIE 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies, 75180D (12 October 2009); doi: 10.1117/12.843219
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)


Published in SPIE Proceedings Vol. 7518:
Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies
Michael Grätzel; Hiroshi Amano; Chin Hsin Chen; Changqing Chen; Peng Wang, Editor(s)

© SPIE. Terms of Use
Back to Top