[117] Magneto-optic and photocatalytic response of CuCrX₃ (X=Cl, Br, I) for energy storage applications

With several applications, spintronics is a cutting-edge prospect for quantum electronics. Thus, a systematic computation of transition metal halides CuCrX₃ (X =Cl, Br, I) electronic, magnetic, thermoelectric, and photocatalytic properties has been carried out in this study. The enthalpy of creation and the energy released from optimized structures confirm the stability in ferromagnetic states. The band structures are displayed for each spin (↑) and spin (↓) arrangements, which confirm integer magnetic moments and 100 % spin polarization (SP). Furthermore, half-metallic ferromagnetism (HMF) is confirmed by the metallic behavior in spin (↑) as well as semiconductor for spin (↓).Three configurations are used to compute the difference in energy (ΔE) between FM and AFM, showing that CuCrX₃ (X =Cl, Br, and I) is a potential choice for room temperature FM material. Curie temperature has been calculated using the Heisenberg model. To improve device dependability, the impact of thermoelectric factors on electron spin functionality has been studied. The power factor has also been used to report thermoelectric performance in the 200–800 K temperature range, which is highly relevant for energy harvesting. This family also maintains an appropriate band edge alignment with the water redox potentials because of the wider bandgap.