Screen the mechanical and optoelectronic properties of NbFeTe₂: A DFT study

First principle calculations are performed to study the structural, mechanical, electronic, and optical properties of orthorhombic half-Heusler NbFeTe₂. The various properties are analyzed with LDA functional under CA-PZ treatments using CASTEP code. Metallic nature is confirmed from the electronic band structure calculations, which shows a very good agreement with previous experimental results. Density of states near the Fermi level show the predominant hybridization of p and d states of p-bloke element Te, and transition metal 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 and the bond type is nearly ionic which are confirmed from the value of Poisson’s and Pugh’ ratio. Directional elastic anisotropy factor analysis disclose the possibilities of stress based application in different devices. The analysis of optical properties such as dielectric constants, conductivity, absorption coefficient, reflectivity, refractive index, and loss function give valuable information to use the material in optoelectronic devices. It 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. The present study can explore a new window for the applications of NbFeTe₂ in efficient superconductor and optoelectronic devices.