Ma Zhanhong, Ren Fengzhang, Ming Xiaoli, Long Yongqiang, Volinsky Alex A
School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
Henan Collaborative Innovation Centre of Non-Ferrous Generic Technology, Luoyang 471023, China.
Materials (Basel). 2019 Jan 8;12(1):196. doi: 10.3390/ma12010196.
The band structure, the density of states and optical absorption properties of Cu-doped ZnO were studied by the first-principles generalized gradient approximation plane-wave pseudopotential method based on density functional theory. For the ZnCuO ( = 0, = 0.0278, = 0.0417) original structure, geometric optimization and energy calculations were performed and compared with experimental results. With increasing Cu concentration, the band gap of the Zn₁CuO decreased due to the shift of the conduction band. Since the impurity level was introduced after Cu doping, the conduction band was moved downwards. Additionally, it was shown that the insertion of a Cu atom leads to a red shift of the optical absorption edge, which was consistent with the experimental results.
基于密度泛函理论，采用第一性原理广义梯度近似平面波赝势方法研究了Cu掺杂ZnO的能带结构、态密度和光吸收特性。对于ZnCuO（= 0，= 0.0278，= 0.0417）原始结构，进行了几何优化和能量计算，并与实验结果进行了比较。随着Cu浓度的增加，由于导带的移动，Zn₁CuO的带隙减小。由于Cu掺杂后引入了杂质能级，导带向下移动。此外，结果表明Cu原子的插入导致光吸收边的红移，这与实验结果一致。
