Ab inito study of Ag-related defects in ZnO

Qixin Wan; Zhihua Xiong; Dongmei Li; Guodong Liu

doi:10.1117/12.821585

19 February 2009 Ab inito study of Ag-related defects in ZnO

Qixin Wan, Zhihua Xiong, Dongmei Li, Guodong Liu

Proceedings Volume 7279, Photonics and Optoelectronics Meetings (POEM) 2008: Optoelectronic Devices and Integration; 72790X (2009) https://doi.org/10.1117/12.821585
Event: Photonics and Optoelectronics Meetings, 2008, Wuhan, China

Abstract

Using first-principles calculations, we investigated the structure and electronic properties of Ag-related defects in ZnO. The calculation results indicate that AgZn behaves as acceptor. Simultaneously, by comparing the formation energy and electronic structure of Ag-related defects in ZnO, Oi-AgZn behaves as acceptor in Ag-doped ZnO and it is better to gain p-type ZnO. However, Hi-AgZn complex has the lowest formation energy. Thus, the formation of the other point defects is greatly suppressed by the formation of Hi in Ag-doped ZnO. Moreover, the H atoms can be easily dissociated from hydrogen-passivated complexes by post-annealing at moderate temperatures, thus, codoping Ag with H may be a good method to achieve p-type in Ag-doped ZnO.

Citation Download Citation

Qixin Wan, Zhihua Xiong, Dongmei Li, and Guodong Liu "Ab inito study of Ag-related defects in ZnO", Proc. SPIE 7279, Photonics and Optoelectronics Meetings (POEM) 2008: Optoelectronic Devices and Integration, 72790X (19 February 2009); https://doi.org/10.1117/12.821585

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