Band Gap Widening and Quantum Confinement Effects of ZnO Nanowires by First-Principles Calculation

Abstract:

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ZnO nanowires are promising for photonic devices, biosensor and cancer cell imaging. We have performed a first-principles study to evaluate the electronic and optical properties of ZnO nanowires. We have employed the Perdew–Burke–Ernzerhof form of generalized gradient approximation in the frame work of density functional theory. Calculations have been carried out at different configurations. With decreasing diameter, the band gap of ZnO nanowires is increased due to the increase of quantum confinement effects. The results of imaginary part of the dielectric function indicate that the optical transition between valence band and conduction band has shifted to the high energy range as the diameter decreases. The ZnO nanowires show size-tunable optical properties.

Info:

Periodical:

Materials Science Forum (Volumes 675-677)

Edited by:

Yi Tan and Dongying Ju

Pages:

243-246

DOI:

10.4028/www.scientific.net/MSF.675-677.243

Citation:

M. L. Guo and X. D. Zhang, "Band Gap Widening and Quantum Confinement Effects of ZnO Nanowires by First-Principles Calculation", Materials Science Forum, Vols. 675-677, pp. 243-246, 2011

Online since:

February 2011

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$35.00

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