Synthesis, experimental and theoretical investigations of Zn1-xCuxO nanopowders

Zn1-xCuxO composition (x=0.00, 0.02, 0.04) has been synthesized via gel-combustion method. The prepared powders were characterized using XRD, TEM and UV-vis spectroscopy. The band structure and the total density of states have been calculated for Zn1-xCuxO (x=0.0000, 0.0625, 0.1250, 0.1875) using density functional theory (DFT), employing full-potential linearized augmented plane wave method with the generalized gradient approximation (GGA). Our results revealed that with the increasing Cu concentration in ZnO, the energy band gap decreases. Also using GGA+U showed that Cu dopant in ZnO causes the spin polarization expecting the appearance of the magnetic properties in Zn1-xCuxO compound. (C) 2012 Elsevier B.V. All rights reserved.