Theoretical analysis of structural, optoelectronic and transport features of Tl2Re(Cl/Br)6 double perovskites for energy harvesting applications

Abstract

Spintronics is a developing technology capable of miniaturizing electronic devices with enhanced operational speeds. Here we have explored the Tl₂Re(Cl/Br)₆ double perovskites using the WIEN2k code. These calculations unveil formation energies of −1.74 and − 1.49 eV, establishing the thermodynamic stability of these compounds. A study of band structure and DOS shows distinctive semiconducting ferromagnetic character, elucidated through considerations of exchange energies and constants. The figure of merit at room temperature is noted as 0.66 and 0.69 for Tl₂ReCl₆ and Tl₂ReBr_6, underscoring the capacity of investigated compositions for efficiently converting the wasted heat into electricity.