Exploring optoelectronic, optical thin films, mechanical and thermal transport properties of bromide double perovskites Rb2Ag(Ga/In)Br6 for photovoltaic and thermoelectric applications

Abstract

Lead-free double halide perovskites like Rb2Ag(Ga/In)Br-6 have demonstrated themselves potential candidates in solar cell research owing to their environmental friendliness, stability, and exceptional performance. This study comprehensively analyzes the structural, mechanical, optoelectronic and optical coating features, as well as thermodynamic and thermoelectric properties of two Rb2AgGaBr6 and Rb2AgInBr6 compounds. Using the Wien2k code with GGA + mBJ exchange-correlation potentials, we confirm their structural stability in cubic phase Fm-3m and identifying them as direct band gap semiconductors (Gamma -> Gamma) of 0.38 eV and 1.0644 eV, respectively. Then, optical analysis reveals broad absorption bands across visible and ultraviolet wavelengths, making them suitable for photovoltaic absorbers. Finally, the thermoelectric investigations under varying temperatures show favourable properties, such as a high Seebeck coefficient with poor electronic thermal conductivity. This also yields exceptional value (0.96 and 0.994 for Rb2AgGaBr6, Rb2AgInBr6, respectively) of figure of merit (ZT) at room temperature and chemical potential mu-mu 0 = - 0.09eV near the Fermi energy level, enhancing their potential for thermoelectric applications. These findings underscore the versatility and promising future of Rb2Ag(Ga/In)Br-6 as important semiconductors processing for optoelectronic, thermoelectric, and mechanical devices.