利用密度泛函理论,计算了本征ZnO,Li-N共掺杂ZnO及Li-2N共掺杂ZnO的电子结构.计算结果表明,Li-N及Li-2N共掺杂ZnO体系的Fermi能级均不同程度地进入价带顶,并在Fermi能级附近形成浅的受主能级,这说明,Li,N原子共掺杂可获得稳定的p型ZnO;与Li-N掺杂ZnO体系相比,Li-2N掺杂ZnO体系进一步提高了体系的载流子浓度,更有利于获得p型ZnO. The electronic structures of intrinsic ZnO, Li-N co-doped ZnO and Li-2N co-doped ZnO were calculated by using density functional theory. The calculated results show that the Fermi energy of ZnO system doped with Li-N and Li-2N Level enter the valence band to some extent and form shallow acceptor levels near the Fermi level. This shows that the p-type ZnO can be obtained by co-doping with Li and N atoms. With the Li-N-doped ZnO system In contrast, the Li-2N doped ZnO system further increases the carrier concentration of the system and is more conducive to the p-type ZnO.