Transition metal doping of ZnO is considered as a promising way to obtain a diluted magnetic semiconducting oxide. In this work we investigate copper doping of ZnO by means of density functional theory, using a hybrid exchange-correlation functional and a periodic approach with localized atomic basis functions. Isolated copper species, such as copper substitutional to zinc, Cu, and Cu interstitial, Cu is., are analyzed in terms of transition energy levels and hyperfine coupling constants with reference to available spectroscopic data. We also examine the potential magnetic interaction between copper species, their interaction with oxygen vacancies, and the possibility of copper clustering. The relative stability of the various copper impurities considered in this study is finally compared on the basis of their formation energy at different oxygen chemical potentials and Fermi level values.

Gallino, F., DI VALENTIN, C. (2011). Copper impurities in bulk ZnO: A hybrid density functional study. THE JOURNAL OF CHEMICAL PHYSICS, 134(14), 144506 [10.1063/1.3575198].

Copper impurities in bulk ZnO: A hybrid density functional study

GALLINO, FEDERICO;DI VALENTIN, CRISTIANA
2011

Abstract

Transition metal doping of ZnO is considered as a promising way to obtain a diluted magnetic semiconducting oxide. In this work we investigate copper doping of ZnO by means of density functional theory, using a hybrid exchange-correlation functional and a periodic approach with localized atomic basis functions. Isolated copper species, such as copper substitutional to zinc, Cu, and Cu interstitial, Cu is., are analyzed in terms of transition energy levels and hyperfine coupling constants with reference to available spectroscopic data. We also examine the potential magnetic interaction between copper species, their interaction with oxygen vacancies, and the possibility of copper clustering. The relative stability of the various copper impurities considered in this study is finally compared on the basis of their formation energy at different oxygen chemical potentials and Fermi level values.
Articolo in rivista - Articolo scientifico
Cu doping, ZnO, DFT, electronic structure
English
2011
134
14
144506
144506
open
Gallino, F., DI VALENTIN, C. (2011). Copper impurities in bulk ZnO: A hybrid density functional study. THE JOURNAL OF CHEMICAL PHYSICS, 134(14), 144506 [10.1063/1.3575198].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/36949
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