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We have investigated the optoelectronic and thermoelectric properties ofhexagonal antiperovskites Ba$_3$DN (D = Sb, Bi) using DFT calculations. Thecalculated equilibrium lattice parameters of both compounds are in goodagreement with the available data. The calculated electronic structuresindicate that they are direct bandgap semiconductors and the values of bandgapsare 1.35 and 1.33 eV for Ba3SbN and Ba3BiN, respectively. The inclusion of thespin-orbit effect split the conduction bands and the band gap of Ba$_3$BiN ismuch reduced. These two compounds have a high absorption coefficient, notablyhigher than that for GaAs and close to that for silicon. The obtained staticrefractive index is ~2.8 and 3.26, for Ba$_3$SbN and Ba$_3$BiN, respectively.We predict that both materials are suitable for a high-efficiency solar cell.Both compounds exhibit a high Seebeck coefficient and high power factor. Ouranalysis predicts that the studied materials are potential candidates inthermoelectric device applications.

Optoelectronic and thermoelectric properties of Ba3DN (D = Sb, Bi): A DFT investigation