First Principeles Initio Study of the Electronic and Optical Properties of Bulk TiC and Its Narrow Nanowires by Density Functional Theory

Abstract

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

Keywords

• pseudopotential
• band structure
• density of states
• dielectric function
• refractive index
• loss function