Mechanical and optoelectronic properties of ternary telluride NbFeTe2: A DFT approach

Abstract

The structural, mechanical, electronic, and optical properties of orthorhombic telluride NbFeTe2 are performed using density functional theory. The metallic nature is confirmed from the electronic band structure calculations and density of states near the Fermi level which shows the predominant hybridization of p and d states of p-block element Te, and transition metals Fe and Nb, respectively. The independent elastic constants predict the high damage tolerance of NbFeTe2 due to having appropriate mechanical stability. With a low hardness performance, the metallic luster is ductile in nature with nearly ionic bond. Directional elastic anisotropy factor analysis discloses the possibilities of stress based application in different devices. The analysis of optical properties shows a wide range of optical response such as a very high absorption obtained for ultraviolet (UV) spectral emissions. Appreciating reflectivity in UV region avoids solar thermal heating in outer space applications.