期刊
ACTA PHYSICA SINICA
卷 56, 期 9, 页码 5371-5375出版社
CHINESE PHYSICAL SOC
DOI: 10.7498/aps.56.5371
关键词
codoping; p-type conductivity; density of states; first-principle
We have investigated the electronic structure of p-type ZnO by adopting the ab-initio study of plane wave ultra-soft pseudo potential technique based on the density function theory (DFT). The cell parameters, total density of states (TDOS) and partial density of states (PDOS) of N atoms were obtained after optimizing the structure of ZnO. It was shown that the volume of the primitive cell decreases with increasing content of the dopant. The p-type conductivity was realized easily by codoping with N and Al in the ratio of 2: 1, compared with doping with N alone. As the doping proportion increases, the carrier concentration was increased and the mobility was enhanced, which leads to the improvement of the conductivity.
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