Zn_(1-x)Hf_xO的电子结构和光学性质的第一性原理计算  

First-principles Calculation on Electronic Structure and Optical Properties of Zn_(1-x)Hf_xO

作　　者：张文蕾[1] 马梅[1] 张航[1] 容婧婧 马兰[1] 张丽丽[1,2] 

机构地区：[1]伊犁师范学院物理科学与技术学院,伊宁835000 [2]南京大学物理学院,南京210093

出　　处：《人工晶体学报》2016年第7期1929-1936,共8页Journal of Synthetic Crystals

基　　金：伊犁师范学院2015年度研究生科研创新项目(2015YSY024);伊犁师范学院校级科研项目(2016)

摘　　要：基于第一性原理密度泛函理论,计算分析了Zn_(1-x)Hf_xO(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。The crystal structure, electronic structure, Mulliken Charge population and optical properties of the system of Zn1-xHfxO （ x = 0,0. 0312,0. 0417,0. 0625,0. 1250 ） were calculated and analysed by first-principles based upon the density function theory （DFT）. The calculation results show that the volume expands, and Fermi level goes into the conduction band with the increase of mol percentage of Hf element doping. The states of nearby Fermi level is mainly contributed to by the impurity of Hf 5d states, the effect of Hf-O ionic bonding is prominent, and it is more possible to form n-type ZnO material due to Hf doped. By comparing the function curve of the absorption, reflection and refraction of the doped systems, it is found that adding Hf element may increase transmittance of ZnO systems in the high energy region, and result in red shift in the loss function curve. All these properties are similar to the experimental results of Hf doping, thus ZnO system doping proper amount of Hf is expected to play a role in preparation of optoelectronic devices and other fields.

关 键 词：第一性原理 ZnO 晶格结构 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]