BAND GAP ENERGY STUDIES OF NANOSTRUCTURED ZNO USING THE COMPLIMENTARY TECHNIQUES OF MICROSCOPY, XRD AND FIRST PRINCIPLE STUDIES

D.T. Mustafa, N. Kamarulzaman*, A.-B. Ibrahim and M.F. Kasim

  • Norlida Kamarulzaman

Abstract

BAND GAP ENERGY STUDIES OF NANOSTRUCTURED ZNO USING THE COMPLIMENTARY TECHNIQUES OF MICROSCOPY, XRD AND FIRST PRINCIPLE STUDIES

 

D.T. Mustafa1,2 N. Kamarulzaman1*, A.-B. Ibrahim2 and M.F. Kasim1,2

 

1Centre for Nanomaterials Research, Institute of Science, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, MALAYSIA.

22Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam Malaysia

 

ABSTRACT

Zinc oxide (ZnO) nanostructures with different annealing temperatures were successfully synthesized and structurally characterized by using X-Ray diffraction (XRD) and scanning electron microscopy. As the annealing temperature increases, the aspect ratio of ZnO nanostructures and their band gaps decreases. This phenomenon is studied using theoretical studies. First-principle calculations is performed within the density functional theory (DFT) with generalized gradient approximation (GGA). The structural simulation and calculated results of the band gaps are in good agreement with experimental results and the study can provide a theoretical basis for the understanding of the characteristics of ZnO nanostructures.

 

Keywords: ZnO, First Principle, Band Gap, DFT

Published
2013-12-31
Section
Original Research Articles