Title: Microstructural properties of Fe-doped ZnO thin films and first-principals calculations

Authors: R. Bensalem, S. Sammar, S. Alleg, M. Ibrir, S. Oudjertli, M.S. Aida, J.J. Sunol

Addresses: Laboratoire de Magnetisme et Spectroscopie des Solides, Departement de Physique, Universite de Annaba, B.P. 12 (23000), Algerie. ' Laboratoire de Magnetisme et Spectroscopie des Solides, Departement de Physique, Universite de Annaba, B.P. 12 (23000), Algerie. ' Laboratoire de Magnetisme et Spectroscopie des Solides, Departement de Physique, Universite de Annaba, B.P. 12 (23000), Algerie. ' Departement de Biologie, Faculte des Sciences, Universite de M'Sila, Rue de Ichebilia B.P. 166, 28000 M'Sila, Algerie. ' Laboratoire de Magnetisme et Spectroscopie des Solides, Departement de Physique, Universite de Annaba, B.P. 12 (23000), Algerie. ' Departement de Physique, Faculte des Science, Universite Mentouri, Constantine, Route Ain El Bey, 25017, Algerie. ' Dep. de Fisica, Universitat de Girona, Campus Montilivi, Girona 17071, Spain

Abstract: Microstructural, and morphological properties of Fe-doped nanostructured ZnO semiconducting thin films have been investigated by optical, SEM, XRD, and first-principals computing. ZnO thin films grown on glass and Si substrates by the spray pyrolysis method at 300°C, and under ambient atmosphere, have initial preferred (002) orientation. XRD peak intensity changed rapidly as the Fe-concentration is increased from 1 to 5 mol.%, despite the fact that lattice parameters changed monotonously. Fe ions occupied the Zn sites without changing the original hexagonal wurtzite structure. All Fe-doped ZnO films are polycrystalline with an average grain size of 23 nm. Band structure and density of states of the possible phases of crystal ZnO computed using first principal methods, confirmed that pure ZnO is a direct band gap semiconductor when obtained in the B3 or B4 type structure phase. However, the B1 phase turned out to be an indirect band gap semiconductor.

Keywords: nanostructured materials; spray pyrolysis; ZnO; XRD; FP-LAPW; nanomaterials; zinc oxide; iron doping; microstructure; morphology; thin films; nanotechnology; direct band gap semiconductors; indirect band gap semiconductors.

DOI: 10.1504/IJNP.2010.035883

International Journal of Nanoparticles, 2010 Vol.3 No.3, pp.267 - 279

Received: 29 Mar 2010
Accepted: 01 Apr 2010

Published online: 07 Oct 2010 *

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