The half-metallicity, thermoelectric and optoelectronic attributes of K2CeB’X6 (B’=Ag, Cu & X=Cl, Br) for spintronics and renewable energies: A spin-polarized DFT study

Abstract

The distinctive electronic characteristics of half-metallic materials make them exceptional as they pave the way for innovations in spintronics and other magnetic fields. We predict the ferromagnetism in half-metallic K2CeB’X6 (B’ = Ag, Cu & X = Cl, Br) perovskite halides by employing the spin-polarized computations. The tolerance factor, formation energies and optimization plots favor the structural stability of all perovskites. The K2CeB’X6 (B’ = Ag, Cu & X = Cl, Br) are half-metallic with a direct band gap of 2.59 eV, 2.53eV and 1.05eV, respectively, in the spin-down state, while the spin-up exhibit metallic character. The magnetic behavior is confirmed by the magnetic moment values. Several parameters for optical response are computed, showing the absorption in the visible and high energy spectrum. The spin-polarized response in terms of thermoelectric characteristics shows outstanding results. We have achieved the highest ZT values in spin-dn channel, which is unity for K2CeAgCl6, K2CeAgBr6 and 0.98 for K2CeCuCl6 at 300K. These values are continued even at higher temperatures with no significant change. The half-metallic characteristics with excellent thermoelectric attributes in the spin-dn channel provide the evidence to utilize these perovskites for spintronics and green technologies.