Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究

First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift

采用密度泛函理论框架下的第一性原理平面波超软赝势方法,建立了未掺杂ZnO单胞和两种不同浓度的Ga/N高共掺ZnO超胞模型,分别进行了几何结构优化、总态密度分布和能带分布的计算.研究表明,ZnO高共掺Ga/N的条件下,Ga/N高共掺浓度越大,导电性能越弱,并且高掺杂后高能区红移效应显著,计算得到的结果与实验结果的变化趋势一致.

Based on first principles within the density-functional theory,using the plane-wave ultrasoft pseudopotential method,the models of unit cell pure ZnO and two highly Ga/N co-doped supercells of Zn_（0.9375）Ga_（0.0625）O_（0.9375）N_（0.0625） and Zn_（0.875）Ga_（0.125）O_（0.75）N_（0.25） with different doping concentrations are constructed,and the geometry optimizations for the three models are carried out.The total density of states and the band structures are also calculated.The calculation results show that at a higher doping concentration,when the co-doping concentration is more than a special value,the conductivity decreases with the increase of Ga/N co-doping concentration in ZnO,furthermore the red shift effect is more prominent which is consistent with the change trend of the experimental results.