First-principles study on distribution of Ag in ZnO

Qixin Wan; Zhihua Xiong; Dongmei Li; Guodong Liu; Jianfei Peng

doi:10.1117/12.843209

12 October 2009 First-principles study on distribution of Ag in ZnO

Qixin Wan, Zhihua Xiong, Dongmei Li, Guodong Liu, Jianfei Peng

Proceedings Volume 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies; 75180E (2009) https://doi.org/10.1117/12.843209
Event: Photonics and Optoelectronics Meetings 2009, 2009, Wuhan, China

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 (Ag_Zn) and incorporation in the interstitial site (Ag_i) are smaller than that of Ag on the O site (Ag_O). When Ag_Zn and Ag_icoexist 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.

Citation Download Citation

Qixin Wan, Zhihua Xiong, Dongmei Li, Guodong Liu, and Jianfei Peng "First-principles study on distribution of Ag in ZnO", Proc. SPIE 7518, Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies, 75180E (12 October 2009); https://doi.org/10.1117/12.843209

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