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Advances in Materials Science and Engineering
Volume 2015 (2015), Article ID 847693, 9 pages
Research Article

Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters

1School of Material Science and Engineering, Wuhan University of Technology, No. 205 Luoshi Road, Wuhan, Hubei 430070, China
2Department of Physics, Woldia University, Woldia, Ethiopia
3Department of Physics, Mekelle University, Mekelle, Ethiopia

Received 26 February 2015; Revised 27 April 2015; Accepted 27 April 2015

Academic Editor: Aziz Dinia

Copyright © 2015 Shimeles T. Bulbula and Hagos W. Zeweldi. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Semiconductor nanowires are one class of building blocks that show promise for application in nanoscale electronics. Metal-semiconductor nanowire helps to improve the electrical properties or create unique ones. Electronic and structural properties of cadmium selenide/telluride connected to gold electrode clusters have been the focus of this research due to their importance in constructing fast microelectric devices. The simulations were carried out by using VASP (Vienna Ab-Initio Simulation Package) which utilizes the method of density functional theory (DFT) and plane wave basis set. Optimization was performed to obtain the minimum energy structure. In this research paper the result shows that the HOMO-LUMO gaps for the minimum energy cadmium selenide/telluride connected to gold electrodes decrease as cluster size increases, whereas the binding energy shows a reverse relationship with the cluster size. However, a few clusters show special properties like AuCd2Se3 and AuCd2Te3 clusters.