The formation energies of possible P monodoped defects, , , and , together with complex and as a function of the Fermi energy under Zn-rich (a) and O-rich (b) conditions for source. Here of −0.944 and −9.758 eV are adopted for Zn-rich and O-rich conditions, respectively, with restriction of Eq. (2) [dominated by ].
Relaxed structure of the most stable complex.
Structures of (P–3N) complex when P substituting Zn and 3N replacing three nearest neighbor O atoms. Configuration (a) denotes the three nearest in-plane O atoms replaced by N atoms, and (b) N atoms substituting the nearest out-of-plane O atom together with two of the nearest in-plane O atoms.
Calculated total DOS of the pure ZnO host and (P–3N) codoped ZnO.
Comparison of the states of N dopants of the passive stoichiometric complexes in (Ga, N) and (P, N) codoped ZnO (a) and states of Zn of the two doped systems and the ZnO host (b).
The formation energy of complex when and are used as dopants. The vertical dashed line stands for the impurity band due to the passive complex.
The formation energies of (blue), (red), and (magenta) under two extreme conditions, (a) for Zn-rich and (b) for O-rich, together with the most possible killer of acceptor, (green). The solid lines indicate the formation energies for and sources, while the dashed lines indicate the formation energies with and . The vertical dashed line stands for the additional impurity band due to the passive complex.
The cohesive energies of elements and the formation energy of possible competing compounds in (P, N) codoped ZnO, as well as their space group.
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