(1. 河北大学 电子信息工程学院，保定 071002；
2. 河北大学 计算材料与器件模拟研究中心，保定 071002)
摘 要: 采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势(PWPP)方法，模拟计算未掺杂，Lu、F单掺杂及Lu-F共掺杂ZnO的几何结构、能带结构、态密度分布、光吸收谱和介电常数等性质。结果表明：掺杂后ZnO的晶格常数发生畸变，晶胞体积增大，禁带宽度不同程度地减小；在光学性质方面，F单掺杂较Lu单掺杂和Lu-F共掺杂时在可见光区的吸收系数和反射低，反映前者在可见光范围具有较高的透射率。
关键字: ZnO；第一性原理；共掺杂；电子结构；光学性质
（1. College of Electronic and Informational Engineering, Hebei University, Baoding 071002, China;
2. Research Center for Computational Materials and Device Simulations, Hebei University, Baoding 071002, China）
Abstract:The geometry and band structures, density of states, light absorption spectra and dielectric constants of pure ZnO, Lu, F single doped, and Lu-F co-doped ZnO were calculated using the plane-wave ultra-oft pseudo-potential (PWPP) method based on density functional theory (DFT). The calculated results indicate that the lattice constants of doped ZnO are distorted and the volumes increase. The band gaps of the doped ZnO are reduced with different degrees. In terms of the optical properties, the absorption coefficient and reflectivity of F-ZnO are smaller than those of Lu-ZnO and (Lu-F)-ZnO, which indicate a higher transmittance of the F doped ZnO in the visible light range.
Key words: ZnO; first principle; codoped; electronic structure; optical property
