CASTEP Study on Electronic and Optical Properties of Zinc Oxide

Abstract

We investigate the effect of size on the electronic and optical properties of zinc oxide(ZnO). CASTEP simulations based on density functional theory has been performed to find the band structure, density of states and optical properties of zinc oxide(ZnO) bulk and nanocluster. The results show quantum confinement effect as band structure show discrete lines. The change in band gap has been observed from 0.822 eV to 0.013 eV. Band structure calculations show Fermi level shift towards conduction band. Optical properties display low value of absorption in nanocluster as compared to bulk. ZnO nanocluster show high value of dielectric function compared to bulk. The results demonstrate high response of ZnO cluster in electromagnetic waves.

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