Li-N,Li-2N共掺P型ZnO的第一性原理研究

First-prinicples study of Li-N and Li-2N codoped p-type ZnO

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.

Using the density-functional theory,the electronic structures of pure and Li-N,Li-2N codoped wurtzite ZnO systems are explored. It is find that Li-N and Li-2N codoped wurtzite ZnO systems each cause the Fermi level to cross the top of the valence band and to form shallow acceptor level,which indicates that p-type ZnO system can be obtained by codoping Li and N.Moreover,the carrier concentration is enhanced in the Li-2N codoped system and this structure is more favorable for the formation of p-type ZnO.