The atomic structures for the (a) , (b) , and (c) defects in neutral charge state. In (b), corresponds to the defect in Table I , which has the In neighbors.
The projected densities of states (PDOS) onto the neighboring In and O atoms for the (a) , (b) , and (c) defects in neutral charge state, which correspond to Figs. 1(a)–1(c) , respectively. The VBM of a-IGZO is set to zero and denotes the Fermi level.
(a) The variation of energy during the dissociation process, , for the , and defects. (b) The atomic structures of the initial, saddle-point, and final configurations in the dissociation process of the defect.
Two migration processes of an interstitial around a defect. In (a), migrates via the hopping process, whereas the diffusion occurs via the reorientation of the O–H bond in (b).
Two diffusion procedures of a substitutional via the concerted exchange process. In (a), exchanges with a nearby O atom around the same metal atom which is bonded to . In (b), the diffusion process occurs via an O atom around the nearby metal atom, which is close but not directly bonded to the initial .
The concentration is plotted as a function of annealing time at different temperatures.
The relative energies (E) of three defects in the 1+ charge state. The numbers of In, Ga, and Zn atoms around the defect are denoted by , and , respectively.
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