First-principle investigation of Li–N dual-acceptor co-doping for p type ZnO: The effect of electric fields

Abstract

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.