Narrow bandgap Au3VX4 (X = S, Se, Te) sulvanite materials have been revealed through first-principles calculations, and their thermophotovoltaic (TPV) applications have simultaneously been demonstrated. The cubic Au3VX4 (X = S, Se, Te) compounds exhibit thermodynamic, mechanical, and dynamical stability, as confirmed by the formation energy, stability criteria, and phonon dispersions, respectively. The studied Au3VS4, Au3VSe4, and Au3VTe4 compounds show indirect bandgaps of 1.0, 0.89, and 0.55 eV, respectively, which fall within the optimal range for thermophotovoltaic (TPV) applications. The optical properties, such as dielectric constants, refractive index, optical conductivity, reflectivity, loss function, and absorption coefficients, have been investigated to understand the optical response of these ternary semiconductors. The observed bandgap of the Au3VX4 is suitable for photon absorption in blackbody temperatures of 1625–2980 K. The single-junction TPV cells based on Au3VX4 (X = S, Se, Te) compounds have been computed by a device transport model. The devices show remarkable efficiency in the range 9.73–10.87% at room temperature. The efficiencies obtained in this study highlight the promising future application of Au3VX4 (X = S, Se, Te) compounds in the field of energy conversion.
Rifat et al. (Thu,) studied this question.