Exploring the mechanical, vibrational optoelectronic, and thermoelectric properties of novel half-Heusler FeTaX (X = P, As): a first-principles study

Abstract

In this study, the density functional theory (DFT) was employed to study the structural, electronic, optical, and thermoelectric characteristics of half-Heusler (HH) FeTaX (X = P or As). Optimization of the structures was achieved using Perdew–Burke–Ernzerhof (PBE) parametrized generalized gradient approximation (GGA). These HH FeTaX (X = P, As) showed indirect bandgaps of 0.882 eV and 0.748 eV, respectively. The predicted density of states (DOS) spectra suggest that Fe-d and Ta-d states contribute predominantly to both valence and conduction bands, whereas P/As-p states contribute less. Optical properties were investigated to assess their potential in optoelectronic applications. The estimated values of various optical parameters and low loss suggest that the studied HH FeTaX (X = P, As) are suitable for optoelectronic device applications. The thermoelectric responses of the studied HH FeTaX (X = P, As) were computed, and their highest power factors at high temperature reflects their usage in thermoelectric devices.