Tailoring p-type conductivity of aluminum nitride via transition metal and fluorine doping

Abstract

Aluminum nitride (AlN), as a new-generation ultraviolet light source, has drawn tremendous interest recently. However, one of the urgent problems is to improve its p-type conductivity. In this work, we propose that Zn and F co-doping is an effective strategy to achieve excellent p-type AlN through first-principles calculations. Nine transition metal (TM) elements from group 10–12 are selected to explore the potential dopants. ZnAl shows the lowest defect formation energy and transition level among the considered TMs. Interestingly, there is a closely relation between the strength of p-d hybridization and defect formation energy in the considered TM dopants. On the other hand, Zn and F co-doping (FN-3ZnAl) further decreases the defect formation energy and transition level, remarkably enhancing the solubility of Zn acceptor and carrier concentration (i.e. excellent p-type conductivity). These results are rationalized through the analysis of the projected density of states of doped systems.