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The electronic structure and optical properties of pure,C-doped,C-F codoped and C-F-Be clusterdoped ZnO with a wurtzite structure were calculated by using the density functional theory with the plane-wave ultrasoft pseudopotentials method.The results indicate that p-type ZnO can be obtained by C incorporation,and the energy level of C_O above the valence band maximum is 0.36 eV.The ionization energy of the complex Zn_(16)O_(14)CF and Zn_(15)BeO_(14)CF can be reduced to 0.23 and 0.21 eV,individually.These results suggest that the defect complex of Zn_(15)BeO_(14)CF is a better candidate for p-type ZnO.To make the optical properties clear,we investigated the imaginary part of the complex dielectric function of undoped and C-F-Be doped ZnO.We found that there is strong absorption in the energy region lower than 2.7 eV for the C-F-Be doped system compared to pure ZnO.
The electronic structure and optical properties of pure, C-doped, CF codoped and CF-Be cluster doped ZnO with a wurtzite structure were using the density functional theory with the plane-wave ultrasoft pseudopotentials method. Results that results in p-type ZnO can be obtained by C incorporation, and the energy level of C_O above the valence band maximum is 0.36 eV. The ionization energy of the complex Zn_ (16) O_ (14) CF and Zn_ (15) BeO_ (14) CF can be reduced to 0.23 and 0.21 eV, respectively.These results suggest that the defect complex of Zn_ (15) BeO_ (14) CF is a better candidate for p-type ZnO.To make the optical properties clear, we investigated the imaginary part of the complex dielectric function of undoped and CF-Be doped ZnO. We found that there is strong absorption in the energy region lower than 2.7 eV for the CF-Be doped system compared to pure ZnO.