【摘要】 采用密度泛函理论平面波超软赝势方法研究了p型Li掺杂的纤锌矿结构ZnO的能带结构、态密度和电荷分布,并分析了Li掺杂ZnO的电输运性能.结果表明,Li掺杂ZnO具有1.6eV的直接带隙,且为p型半导体,体系费米能级附近的态密度大大提高,在导带和价带中都出现了由Li电子能级形成的能带,其费米能级附近的能带主要由Li的s态、Zn的p态、Zn的d态和O的p态电子构成,且他们之间存在着强相互作用.电输运参数和电输运性能分析结果表明,Li掺杂的ZnO氧化物价带和导带中的载流子有效质量均较大;其载流子输运主要由Li的s态、Zn的p态和O的p态电子完成;Li掺杂有望改善ZnO的电输运性能.更多还原

【Abstract】 The band structure,density of states,charge populations and the electrical transport properties of the Li doped wurrite type ZnO have been investigated by the plane wave ultro-soft seudo-potentials based on the density functional theory calculations.The calculational results show that the Li doped wurrite type ZnO has approximately 1.6eV direct band gap and it is ptype semiconductor,the density of state near Fermi level is increased,there are newly formed bands within the valence bands and conducting bands that are fromed by the electons of dopant Li.The bands near Fermi level are formed by the Li s,Zn p,Zn dand Opstate electrons and there are high interactions between them.The analyzing results of the electrical transport properties show that carriers within the valence bands and the conduction bands have heavy effective mass for the Li doped wurrite type ZnO.The carrier transport process is estimated to be accomplished by the Li s,Zn dand the Opstate electrons.The Li doped ZnO system should have improved electrical performance.更多还原