Volume 37, Issue 1 (Journal of Advanced Materials-Spring 2018)                   jame 2018, 37(1): 83-96 | Back to browse issues page

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Salehi H, Amiri P, loveimi motlagh Y. First Principeles Initio Study of the Electronic and Optical Properties of Bulk TiC and Its Narrow Nanowires by Density Functional Theory. jame. 2018; 37 (1) :83-96
URL: http://jame.iut.ac.ir/article-1-862-en.html
Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran. , ylovemimotlagh@gmail.com
Abstract:   (5394 Views)
In this article, the electronic  and optical properties of bulk TiC and  its narrow nanowires  were investigated using Quantum-Espresso/PWSCF computational package in the framework of density functional theory. According to the results, this compound showed a  metallic behavior in the bulk structure, but the small diameters of the nanowires  against the bulk structure  showed a semiconducting behavior. This deviation became negligible at the higher diameters. In  both structures, the electronic results were compatible with  the optical  calculations of the structure under consideration. Considering the optical results, the structure of bulk TiC had  the  maximum amount of  refractive index value and this amount could be decreased by a reduction in the nanowire diameters. Also, the optical results indicated that by increasing the size of nanowires, the ELLOS value  was raised toward the corresponding bulk value
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Type of Study: Research | Subject: Nanomaterials
Received: 2016/12/26 | Accepted: 2018/01/10 | Published: 2018/05/30

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