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Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study
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10.1063/1.3103307
/content/aip/journal/jap/105/7/10.1063/1.3103307
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/7/10.1063/1.3103307

Figures

Image of FIG. 1.
FIG. 1.

Schematic illustration of migration paths and jump frequencies. “X” denotes the dopant.

Image of FIG. 2.
FIG. 2.

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 .

Image of FIG. 3.
FIG. 3.

Energy barriers as function of the dopants. Where per denotes in-plane exchange, and par denotes out-of-plane exchange.

Image of FIG. 4.
FIG. 4.

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 .

Image of FIG. 5.
FIG. 5.

Metastable atomic configuration of . One zinc atom is denoted by white ball for indicative purpose.

Image of FIG. 6.
FIG. 6.

Calculated energy of migration paths of in-plane dissociation of , , , and complexes.

Image of FIG. 7.
FIG. 7.

Schematic illustration of configurations with different distance and calculated relative energy as function of the distance of Ga and .

Tables

Generic image for table
Table I.

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.

Generic image for table
Table II.

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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/content/aip/journal/jap/105/7/10.1063/1.3103307
2009-04-02
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vacancy-assisted diffusion mechanism of group-III elements in ZnO: An ab initio study
http://aip.metastore.ingenta.com/content/aip/journal/jap/105/7/10.1063/1.3103307
10.1063/1.3103307
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