基于第一性原理密度泛函理论,计算分析了Zn1-xHfxO(x=0,0.0312,0.0417,0.0625和0.1250)体系的晶格结构、电子结构,Mulliken电荷布居和光学性质.计算结果表明,随着Hf掺杂摩尔百分比的增大,晶体体积膨胀,费米能级进入导带,其附近的导带部分主要由杂质原子Hf的5d态贡献,Hf-O离子键成分作用凸显,故Hf的掺杂引入施主能级进而形成n型ZnO材料的可能性较大.且通过比较吸收谱、反射谱和折射谱,发现适量掺入Hf原子可使ZnO体系在高能区的透过率增加,能量损失谱出现红移.这些性质均与实验中Hf掺杂有类似结果,由此可知适量掺杂Hf的ZnO体系有望在制备光电子器件等领域发挥作用.
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