Schematic illustration of migration paths and jump frequencies. “X” denotes the dopant.
Calculated energy along the paths of exchange of Zn and around the dopant as first nearest neighbor, corresponding to and shown in Fig. 1. “par” denotes out-of-plane exchange . “per” denotes in-plane exchange .
Energy barriers as function of the dopants. Where per denotes in-plane exchange, and par denotes out-of-plane exchange.
Calculated energy along the paths of exchange of the dopant and , corresponding to and shown in Fig. 1. par denotes out-of-plane exchange . per denotes in-plane exchange .
Metastable atomic configuration of . One zinc atom is denoted by white ball for indicative purpose.
Calculated energy of migration paths of in-plane dissociation of , , , and complexes.
Schematic illustration of configurations with different distance and calculated relative energy as function of the distance of Ga and .
Calculated energy barriers and dissociation energy barriers and binding energy in eV for vacancy-mediated migration of B, Al, Ga, and In in wurtzite ZnO.
Experimental and calculated activation energy ( and ) in eV. is the effective migration barrier, including the correlation factors [defined in Eq. (9)]. is the formation energy of zinc vacancy of −2 charge state under extremely zinc-rich and -type condition. is the correlation factor correction term to the activation energy.
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