采用基于密度泛函理论的第一性原理赝势法计算了本征ZnO、N掺杂、Li掺杂以及Li、N共掺杂ZnO的能带结构、电子态密度和差分电荷分布.计算结果表明:N掺杂的受主能级局域性较强,导致N溶解度较低,Li替位原子受主能级较浅,但是会受到Li间隙原子的补偿.Li、N共同掺入时,N_o-Li_(Zn)复合受主结构并不是ZnO的主要P型来源,N_o受主可以与间隙原子Li_i形成N_o-Li_i结构,该结构可促进N的掺入,并抑制Li_i施主的补偿效应,因而对实现ZnO的P型非常有利.
A method using first-principles and pseudopotentials based on density functional theory was applied to calculate the bandstructure,electronic state density as well as difference charge density of pure,N-doped,Li-doped and Li-N codoped ZnO.The calculations indicate that N acceptor levels are highly localized,which lead to a poor incorporation of N.Li substitutions produce shallow acceptor levels,which unfortunately are more likely to be compensated by Li interstitials.In the Li-N co-doping situation,No-Li_(Zn) complexes are not main factors lead to P-type,No acceptors tend to form N_o-Li_i complexes with Li interstitials,these complexes can improve the incorporation of N atoms and suppress the compensation of Li_i donors,which are very beneficial for p-type convertion.
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