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(a) Formation energies vs Fermi level for oxygen vacancies in ZnO in the 0, , and , under Zn-rich conditions, calculated using the procedure described in the text. (b) Position of with respect to the top of the valence band in ZnO compared to that in ZnSe, taking into account the natural valence-band offset.
(Color online) Ball and stick representation of the local atomic relaxations around the oxygen vacancy in the 0, , and . The position of the state is also shown for the equilibrium configuration of each charge state.
Calculated configuration coordinate diagram for , , and . In (a) the Fermi energy is located at the conduction-band minimum and in (b), at the valence-band maximum . The arrows indicate light absorption and light emission .
Calculated band gaps and transition levels for oxygen vacancies in ZnO (in eV). LDA, , and extrapolated values are listed.
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