First-principles calculations to investigate structural, electronic, mechanical, optical, thermophysical and vibrational properties of TaFeSb

Abstract

In this work, the structural, electronic, mechanical, optical, thermophysical and phonon properties of TaFeSb are investigated using density functional theory in stable cubic state. On the basis of elastic properties reported, it is confirmed that this compound shows hardness (due to high bulk modulus), is ductile and has anisotropic nature. The band structure and density of states calculations of TaFeSb exhibit semiconducting nature. Various optical properties viz. high absorption and low reflectivity are calculated, which confirm its applications in optoelectronics. The thermophysical properties of TaFeSb at high temperatures and high pressures are studied for the first time, which can pave new directions to thermoelectric applications at high temperatures and high pressures. It is found that TaFeSb follows Debye T3 law and Dulong–Petit limit at elevated temperatures and pressures. Moreover, we have done detailed analysis on phonon dispersion relation, density of phonon states and thermal properties of TaFeSb, which would help in heat dissipation in computer chips and thermoelectric devices.