First-principles design of efficient p-type doping in rocksalt MgZnO using group-V elements

P-type doping in ZnO-based semiconductors is a key challenge limiting their optoelectronic applications. Theoretical research indicated that, compared to hexagonal wurtzite (HW) ZnO, rocksalt (RS) and zinc blende (ZB) ZnO can achieve efficient p-type doping more efficiently, however, they were both metastable in normal conditions. MgZnO (MZO), stable in both HW and RS phases at room temperature, is a potential solution. This study employs first-principles calculations to examine the properties of MZO doped with group V elements. It shows that N doping in HW-MZO is hindered by high defect formation energies, whereas RS-MZO exhibits lower formation energies while maintaining a stable crystal structure. These advantages help to overcome both the doping difficulty in HW-ZnO and the metastability of RS-ZnO, positioning RS-MZO as a promising material for p-type doping in ZnO based semiconductors and improving the efficiency and stability of p-type doping.