Parameter modulation on p-type doping of AlGaN nanowires

The p-type doping process during the growth of AlGaN nanowires directly influences the optoelectronic properties of the related devices. However, research on the p-type ionization mechanism in AlxGa1-xN nanowires remains limited. In this work, we utilize first principles calculations to investigate p-type doping in AlxGa1-xN nanowires under different structural variables (Al component, doping element, doping site, and doping concentration). Our results demonstrate that p-type doping in AlxGa1-xN nanowires is an endothermic process, and increased dopant concentration leads to a decrease in system stability. Moreover, we found that dopant atoms are easier to substitute for Ga atoms than Al atoms. Among the three doping elements (Zn, Be and Mg), Zn exhibits the most challenging doping difficulty, while Be shows the easiest doping process, with Mg falling in between. Crystal Orbital Hamilton Population (COHP) and bond population calculations reveal the mechanism for the variation in doping structure stability. Doping induces a rearrangement of energy level orbitals, resulting in changes in the band gap. Specifically, the valence band exhibits an overall upward trend crossing the Fermi level, showing the p-type conductive properties. Notably, a significant decrease in electron density near Mg and Be leads to the formation of p-type conductive properties. The changes in hole density and effective mass further confirm the formation of p-type conductivity after doping. Additionally, structures with lower Al composition exhibit higher doping ionization degrees. This study is expected to provide a theoretical basis for the growth, preparation, and application of optoelectronic devices based on p-type AlGaN nanowires.