First-principles calculations of crystal structure of AgxZn1-xO alloys

Qixin Wan; Zhihua Xiong; Dongmei Li; Guodong Liu

doi:10.1117/12.843219

12 October 2009 First-principles calculations of crystal structure of Ag_xZn_1-xO alloys

Qixin Wan, Zhihua Xiong, Dongmei Li, Guodong Liu

Proceedings Volume 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies; 75180D (2009) https://doi.org/10.1117/12.843219
Event: Photonics and Optoelectronics Meetings 2009, 2009, Wuhan, China

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.

Citation Download Citation

Qixin Wan, Zhihua Xiong, Dongmei Li, and Guodong Liu "First-principles calculations of crystal structure of Ag_xZn_1-xO alloys", Proc. SPIE 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies, 75180D (12 October 2009); https://doi.org/10.1117/12.843219

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