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Magnetism and band gap narrowing in Cu-doped ZnO

type de publication      article dans une revue internationale avec comité de lecture
date de publication 2009
auteur(s) Ferhat M.; Zaoui Ali; Ahuja R.
journal (abréviation) Applied Physics Letters (Appl Phys Lett)
volume (numéro) 94 (14)
numéro de papier 142502
résumé First-principles calculations based on density functional theory are performed to study the magnetic, electronic, and optical properties of ZnO doped with 6.25%, 12.5%, and 18.75% of Cu. The Cu dopants are found spin polarized, and a net magnetic moment of 0.57µB is found for Cu at a composition of 6.25%. The calculations confirm an appreciable band gap reduction in ZnO in agreement with recent experimental results. The analysis of the partial density of states reveals that ferromagnetism and narrowing of ZnO band gap are due principally to the strong p-d mixing of O and Cu.
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