First-principle study on the effect of high Li-2N co-doping on the conductivity of ZnO |
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| Authors: | Qingyu Hou JiJun LiChun Ying Yue Zhang |
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| Institution: | a School of Science, Inner Mongolia University of Technology, Hohhot 010051, China
b School of Material Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083, China |
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| Abstract: | Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly Li-2N co-doped supercells of Zn0.9375Li0.0625O0.875N0.125 and Zn0.9167Li0.0833O0.8333N0.1667 were constructed, and the geometry optimization for the three models was carried out. The total density of states (TDOS) and the band structures (BS) were also calculated. The calculation results showed that in the range of high doping concentration, when the co-doping concentration is more than a certain value, the conductivity decreased with the increase of co-doping concentration of Li-2N in ZnO, which agrees with the change trend of the experimental results. |
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| Keywords: | Wurtzite ZnO High Li-2N co-doping Conductivity First principles |
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