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计算了Ga、Al、In掺杂对ZnO体系电子结构和光学性质的影响。所有计算都是基于密度泛函理论(DFT)框架下的第一原理平面波超软赝势方法。计算结果表明:Ga、Al、In掺杂在ZnO中占据了Zn位置,为n型浅施主掺杂,导带底引入了大量由掺杂原子贡献的导电载流子,明显提高了体系的电导率。同时,光学带隙展宽,且向低能方向漂移,可作为优良的透明导电薄膜材料。同时,计算结果为我们制备基于ZnO透明导电材料的设计与大规模应用提供了理论依据,也为监测和控制ZnO透明导电材料的生长过程提供了可能性。
The influence of Ga, Al and In doping on the electronic structure and optical properties of ZnO system has been calculated. All calculations are based on the first principle plane wave ultra-soft pseudopotential method in the framework of density functional theory (DFT). The calculated results show that Ga, Al and In doping occupy the Zn sites in ZnO, and are n-type shallow donor doping, and a large number of conductive carriers contributed by doping atoms are introduced at the bottom of the conduction band, which obviously improves the conductance rate. At the same time, the optical bandgap broadens and drifts toward low energy, which can be used as an excellent transparent conductive thin film material. At the same time, the calculated results provide a theoretical basis for the design and large-scale application of ZnO based transparent conductive materials, and also provide the possibility of monitoring and controlling the growth process of ZnO transparent conductive materials.