Controlling the point defect in Li-doped ZnO is difficult. In addition, the absorption spectrum distribution in Li-doped ZnO with O vacancy (V_O) has two reports of red- and blue-shift experimental predictions. The photocatalytic properties of Li doping and point defect on ZnO was studied using first-principles method based on generalized gradient approximation (GGA) plane-wave super-soft pseudopotential +U (GGA+U) to solve this problem. Compared with undoped ZnO, ZnO supercell with Li replacing Zn (Li_Zn) and V_O, Li_Zn and Zn vacancy (V_Zn), interstitial Li (Li_i) and V_Zn, and ZnO supercell with Li_Zn, Li_i, and V_Zn have a narrower band gap and a red-shifted absorption spectrum distribution. By contrast, ZnO supercell with Li_i and V_Zn have a wider band gap and a blue-shifted absorption spectrum distribution. The effective mass calculations show that the ZnO supercell with Li_Zn and V_O has the smallest effective mass of carriers and can thus accelerate the separation of electron–hole pairs, thereby improving photocatalytic activity. The analysis of the electric dipole moment showed that ZnO supercell with Li_Zn and V_O has the strongest activity of carries. This condition is advantageous for designing and preparing novel photocatalysts.

难以控制掺锂的ZnO中的点缺陷。此外，具有O空位（V _O）的Li掺杂ZnO中的吸收光谱分布有两个关于红移和蓝移实验预测的报道。为解决这一问题，采用基于广义梯度近似（GGA）平面波超软pseudo势+ U（GGA + U）的第一性原理研究了Li掺杂和ZnO上点缺陷的光催化性能。与未掺杂的ZnO相比，用Li代替Zn（Li _Zn）和V _O的ZnO超级电池，Li _Zn和Zn空位（V _Zn），间隙Li（Li _i）和V _Zn以及用Li _Zn，Li的ZnO超级电池_i和V _Zn具有较窄的带隙和红移吸收光谱分布。相比之下，具有Li _i和V _Zn的ZnO超级电池具有较宽的带隙和蓝移吸收光谱分布。有效质量计算表明，具有Li _Zn和V _O的ZnO超级电池具有最小的有效载流子质量，因此可以加速电子-空穴对的分离，从而提高光催化活性。电偶极矩的分析表明，具有Li _Zn和V _O的ZnO超级电池具有最强的载流子活性。该条件对于设计和制备新型光催化剂是有利的。