Abstract
We introduce a self-passivation of single lead (Pb) and oxygen (O) vacancies in the α-PbO compound through formation of a Pb-O vacancy pair. With help of the first-principles methods we found that the preferential mechanism for pair formation involves initial development of the single Pb vacancy which, by weakening the covalent bonding, sets up the crystal lattice for an appearance of the O vacancy. Binding of the Pb and O vacancies occurs through the ionization interactions. Since no dangling bonds appear at the Pb-O pair site, this defect has a minor effect on the electronic properties. In such, vacancy self-passivation offers a practical way to improve the transport properties in thermally grown PbO layers.
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