Gd 掺 ZnO 电子结构的第一原理研究

摘要

Based on First-principles within density-functional theory, we establish models of Gd doped ZnO by using the plane-wave ultrasoft pseudopotential method. We calculate the densities of states,band structures and absorption spectra. The results show that Gd codoped ZnO is more stable than pure ZnO.%本文采用了第一原理方法对纯 ZnO 和 Gd 改性的 ZnO 进行了计算分析。计算结果表明，Gd 掺杂明显改变了 ZnO 的禁带宽度，从而使得 ZnO 的吸收限向红光区移动，增强其光催化活性。