Al和Ni共掺ZnO光学性质的第一性原理研究  

First-principles study of the optical properties of ZnO doped with Al,Ni

作　　者：关丽[1] 李强[1] 赵庆勋[1] 郭建新[1] 周阳[1] 金利涛[1] 耿波[1] 刘保亭[1] 

机构地区：[1]河北大学物理科学与技术学院,保定071002

出　　处：《物理学报》2009年第8期5624-5631,共8页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10847116;50572021);河北省自然科学基金光电材料基地专项项目(批准号:08B007);河北大学自然科学科研基金(批准号:y2006080)资助的课题~~

摘　　要：利用第一性原理方法研究了纯ZnO以及掺杂Al,Ni和(Al,Ni)共掺的ZnO材料,对掺杂前后晶体的几何结构、能带结构和电子态密度,特别是光学性质进行了比较分析.计算结果表明,纯ZnO与Al-ZnO,Ni-ZnO和(Al,Ni)-ZnO的介电函数虚部在低能区有明显的差异,但在高能区则较为相似.在光学性质上,Al-ZnO较之Ni-ZnO在可见光区的吸收系数和反射率都非常低,反映其在可见光区有高透过率.而两原子共掺后的(Al,Ni)-ZnO,其光学性质较之单原子掺杂的情况有非常显著的变化.The lattice structure, band structure, density of state and optical properties of pure ZnO, Al, Ni doped ZnO and Al-Ni codoped ZnO were calculated by first-principles method respectively. The results reveal that the imaginary part of the dielectric function of pure ZnO and Al-ZnO, Ni-ZnO, （Al,Ni）-ZnO have an obvious difference in the low energy range, but are similar in the high energy range. As to the optical properties, the absorption coefficient and reflectivity of Al-ZnO are much smaller than Ni-ZnO, which means a higher transmissivity in the visible light range. Especially, compared with Al, Ni doped ZnO, （Al, Ni）- ZnO has a significant change in the optical properties.

关 键 词：ZNO 掺杂 第一性原理 光学性质 

分 类 号：O472.3[理学—半导体物理]