First First-principles study on the conductive properties of P-doped ZnO
In the present paper, the lattice structure, band structure and density of state of pure and P-doped ZnO are calculated by first-principle method based on density functional theory. By analyzing the Mulliken charge overlap population and bond length, it is found that the bond of P-Zn is longer and stronger than O-Zn bond for Po-ZnO. But for PZn-ZnO, the O-P bond becomes shorter and more powerful than O-Zn bond. Also, weak O-O bonds are formed in this case. Our results show that the final total energy of Po-ZnO is lower than PZn-ZnO. The lattice structure of Po-ZnO is more stability than PZn-ZnO. For Po-ZnO, The Fermi level moves into the valence band, which expresses that the holes appear on the top of valence band and thus the Po-ZnO exhibits p-type conductivity. For PZn-ZnO, the fermi level moves up to the conductor band and the total density of states shifts to the lower energy region, thus PZn-ZnO shows the n-type conductivity.
First principles ZnO Doping Electronic Structure
Li Guan Qiang Li Xu Li JianXin Guo Bo Geng LiTao Jin QingXun Zhao JingWei Zhao BaoTing Liu
College of Physics Science & Technology, Hebei University, Baoding Baoding, China
国际会议
青岛
英文
1253-1256
2009-10-09（万方平台首次上网日期，不代表论文的发表时间）