Abstract
First-principle calculations were performed in order to analyze the band structures, density of states, hole carriers, conductivity properties, and defect formation energies of C-mono and C-Al/Ga/In co-doped ZnO structures. The results indicated that the Fermi-level shifted into a valance band, showing p-type conductivity after doping. The analysis of the hole carriers indicated that the concentration of hole carriers in C-mono doped ZnO was larger than that of C-Al/Ga/In co-doped structures, while the latter exhibited better transfer characteristics. The defect formation energies of C-Al/Ga/In co-doped ZnO systems were lower than that of C-mono doped structure in two extreme conditions, and C-Al co-doped ZnO displayed negative defect formation energy. These results prove that C-Al acceptor-donor dual-doping scheme is a feasible approach to realize p-type ZnO.
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