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《Acta Physica Sinica》 2007-09
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First-principle study on the electronic structure and p-type conductivity of ZnO

Zhang Jin-Kui Deng Sheng-Hua Jin Hui Liu Yue-Lin(School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China)  
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.
【Fund】: 国家自然科学基金(批准号:50201002)资助的课题.~~
【CateGory Index】: O472.4
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