RESUMEN
In recent years, there has been a growing emphasis on the exploration of sustainable and eco-friendly materials well-suited for advanced applications in the realms of thermoelectrics and optoelectronics. Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs2MGaBr6 (X = Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin-orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA + mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82 eV and 1.78 eV for Cs2LiGaBr6 and Cs2NaGaBr6 reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation to examine the electron-phonon coupling strength. The scrutiny of the Fröhlich coupling constant and the Feynman polaron radius unveils a stronger electron-phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs2LiGaBr6 and Cs2NaGaBr6, respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of 30 × 10 4 cm - 1 for Cs2LiGaBr6 and 40 × 10 4 cm - 1 for Cs2NaGaBr6 are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.
RESUMEN
In the hunt for novel materials, we present self-consistent ab initio simulations of the structural stability, electronic profile, and transport properties of f-electron-based RbMO3 (M = Np, Pu) perovskites within the context of density functional theory. The structural stability and thermodynamic concerns are fixed by relaxing the crystal structure and computing the energy of formation, respectively. Furthermore, the decisive physical features of given materials have been outlined using the optimised lattice constant retrieved from structural optimizations. The ground state magnetic phase stability is ascertained by minimizing Birch Murnaghan's equation of state in distinct magnetic phases, upholding the ferromagnetic phase (FM) as the ground state magnetic phase, which is further backed by positive Curie Wiess constant values. To specify the electronic structure, a mix of the two approximations GGA and GGA + mBJ has been executed, both of which assert the half-metallic character, culminating in 100% spin polarisation at the Fermi level. The study of the magnetic moment and Curie temperature of each material has further been assessed in the present study. Apart from half-metallicity, the thermoelectric response of the present materials is quantified by exploring the chemical potential dependency of several transport parameters like Seebeck coefficient, electrical and thermal conductivity, power factor, etc. Moreover, the thermoelectric competence has been tested using a zT calculation, adapting values of 1.01 and 0.987 at 300 K for RbNpO3 and RbPuO3, respectively. The high electronic zT at encompassing temperatures uncovers the significant utility of these materials in both low-and high-temperature thermoelectric device applications. In essence, the comprehensive survey of these alloys could certainly open up their possibilities in spintronics, thermoelectric, and solid-state (RTG) device applications.