Ni位Li置换NiO材料的电子性质及电性质的研究

Theoretical investigation of electronic and electrical properties of Li substituted nickel oxide for Ni

采用密度泛函理论计算方法研究了Ni位Li置换NiO材料的电子能带结构和状态密度,分析探讨了置换材料的电输运参数和电性质.结果表明,Li置换Ni位后NiO材料的带隙略有增大;费米能级附近的状态密度大大提高;费米能级附近的载流子浓度大大增加,但迁移率有所降低,定域性增强,有效质量也有所增大;电性质理论分析结果表明,Ni位Li置换能够增强NiO材料的导电性,提高NiO材料的综合电性质.

The electronic band structure and density of states of the Li doped NiO at Ni site have been investigated by density functional theory,and the electrical transport parameters and the electrical properties have also been discussed.The electron band structure result shows the minimized band gap.The density of electron state reuslt shows the increased density of state near the Fermi level.The result of the electron carrier transport parameters shows the enhanced effective mass,moderatly decreased mobility and the greatly increased carrier concentration near Fermi level,the localized electrons have been indicated,too.The analyzing results of electrical transport properties show the enhanced carrier conductivity,the electrical properties should be enhanced by Li doping for Ni site.