Theory study of Ag-S codoping in ZnO

摘要：

All calculations, regarding S-monodoped and Ag-S codoped ZnO, have been performed by first-principles density-functional calculations. In S-monodoped ZnO, the formation energies show that Szn and So is easier to form in O-rich conditions while S dopant prefers to occupy the substitutional O site in Zn-rich conditions. In Ag-S codoped ZnO, the electrical structures show that 2Agzn+So complex is better for p-type doping while 2Agzn+Szn and 2Agzn+S, complexes are not suitable for p-doping. Moreover, 2AgZn+So complex is easier to form than the other two complexes according to the formation energy. Therefore, in 2Ag-S codoped ZnO, the Zn-rich condition is helpful to gainp-type ZnO.

关键词： ZnO Ag S Density function theory p-type

作者: Qixin Wan Lanli Chen Guodong Liu Dongmei Li Zhihua Xiong

作者单位: Key Laboratory for Optoelectronics and Communication of Jiangxi Province,Jiangxi Science & Technology Normal University, 330038, P. R. China

会议类型: 国际会议

会议名称: 3rd International Photonics & OptoElectronics Meetings(第三届国际光子与光电子学会议 POEM 2010)

会议地点: 武汉

会议语种:英文

页码: 1-6

在线出版日期: 2010-11-03（万方平台首次上网日期，不代表论文的发表时间）