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First-principles investigations of electronic structures and optical properties in wurtzite Zn_(16)O_(13)N_2F and Zn_(14)O_(15)Ag_2F

First-principles investigations of electronic structures and optical properties in wurtzite Zn_(16)O_(13)N_2F and Zn_(14)O_(15)Ag_2F
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摘要 Generally, Ag and N can be taken as relatively better candidates for p-type ZnO. In this letter, we investigate the electronic structures and optical properties of N- or Ag-doped ZnO with F as the reactive donor. F atom is found to not only enhance acceptor solubilities, but also lower acceptor levels in the band gap of co-doped ZnO. In addition, we analyze the imaginary portion of the dielectric functions, refractive indices, and loss functions for pure and co-doped ZnO. A comparison with pure ZnO shows that the remarkable feature for these co-doped ZnO is a strong absorption in the visible light region, indicating that thev could be taken as the potential candidates for photocatalytic material. Generally, Ag and N can be taken as relatively better candidates for p-type ZnO. In this letter, we investigate the electronic structures and optical properties of N- or Ag-doped ZnO with F as the reactive donor. F atom is found to not only enhance acceptor solubilities, but also lower acceptor levels in the band gap of co-doped ZnO. In addition, we analyze the imaginary portion of the dielectric functions, refractive indices, and loss functions for pure and co-doped ZnO. A comparison with pure ZnO shows that the remarkable feature for these co-doped ZnO is a strong absorption in the visible light region, indicating that thev could be taken as the potential candidates for photocatalytic material.
出处 《Chinese Optics Letters》 SCIE EI CAS CSCD 2011年第1期68-71,共4页 中国光学快报(英文版)
关键词 Ag2F ZnO N2F and Zn
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