Computational exploration of Cs2LiMoX6 (X=Cl, I) halide double perovskites: Unveiling energy storage potentials

Density functional theory (DFT) simulations were conducted to investigate the physical characteristics of materials Cs2LiMoCl6 2 LiMoCl 6 and Cs2LiMoI6. 2 LiMoI 6 . The magnetic and electronic features were examined using the Perdew, Burke, and Ernzerhof generalized-gradient approximation (PBE-GGA). Confirmation of the semiconductor behavior was attained through the spin-resolved density of states (DOS) and band structure (BS) plots. In this investigation, the computed band gap (Eg) values for Cs2LiMoI6 2 LiMoI 6 are identified as 0.96 eV in the spin-down channel and 1.76 eV in the spin-up channel. Likewise, for Cs2LiMoCl6, 2 LiMoCl 6 , the Eg is determined to be 3.35 eV in the spin-down channel and 1.63 eV in the spin-up channel. From magnetic characteristics, the magnetic moments (mu B) B ) of 3.02436 mu B B and 3.00332 mu B B are calculated for Cs2LiMoCl6 2 LiMoCl 6 and Cs2LiMoI6, 2 LiMoI 6 , respectively. The ferromagnetic (FM) nature is observed from the integral values of the magnetic moment. The Mo-4d-t2g 2 g orbitals play a pivotal role in determining the magnetic properties observed in perovskite materials. The study also explored optical properties, and the values of epsilon 1(w) 1 (w) at zero energy are approximately 4.84 and 3.20 for Cs2LiMoI6 2 LiMoI 6 and Cs2LiMoCl6, 2 LiMoCl 6 , respectively. The maximum values of a(w) are observed to be 4631 (Omega Omega cm)- 1 and 3618 (Omega Omega cm)- 1 at 6.24 eV and 8 eV for Cs2LiMoI6 2 LiMoI 6 and Cs2LiMoCl6, 2 LiMoCl 6 , respectively, signifying their suitability to the UV light region. Overall, these findings suggest the suitability of both materials for photovoltaics and other related applications.