Obtaining stable P-type ZnO is the key and bottleneck of its industrialization application in LED field. In this paper, a new electrostatic field-assisted semiconductor doping method is proposed, which can effectively reduce the formation energy of Li–N dual-acceptor P-type ZnO defects, thus greatly improving the solid solubility of Li–N defects. We use the First-principle calculations based on Density Functional Theory, research defect formation energy, density of states, electron density and population analysis of Li–N co-doped ZnO under electrostatic field. The calculation results show that the higher electric field intensity, the more formation energy reduces and the greatest reduction will be in the parallel direction, up to 0.52120HA. Therefore, Li–N co-doping under the action of external electric field can obtain more stable p-ZnO. The analysis of the distribution of charge density difference indicates that the electronic clouds' overlapping effect in the Li–N defect sphere is the main factor that leads to the reduction of formation energy. The investigation provides a theoretical reference for study of ZnO-based p-type semiconductor materials with higher carrier's density.

获得稳定的P型ZnO是其在LED领域产业化应用的关键和瓶颈。本文提出了一种新的静电场辅助半导体掺杂方法，可以有效降低Li-N双受体P型ZnO缺陷的形成能，从而大大提高Li-N缺陷的固溶度。我们使用基于密度泛函理论的第一性原理计算，研究静电场下 Li-N 共掺杂 ZnO 的缺陷形成能、态密度、电子密度和布居分析。计算结果表明，电场强度越高，地层能降低的越多，平行方向的降低幅度最大，可达0.52120HA。因此，在外电场作用下Li-N共掺杂可以获得更稳定的p-ZnO。电荷密度差分布分析表明，Li-N缺陷球中电子云的重叠效应是导致形成能降低的主要因素。该研究为研究具有更高载流子密度的ZnO基p型半导体材料提供了理论参考。