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Recent advancements and developments in photovoltaic materials have made significant progress owing to the search for efficient and sustainable energy sources. Although lead halide perovskites have demonstrated impressive performance in solar cell applications, they face challenges such as environmental instability and lead toxicity. This study investigates several physical properties of two lead-free double halide perovskites, Rb2CuAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}CuAsBr_{6}$$\end{document} and Rb2TlAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}TlAsBr_{6}$$\end{document}, and evaluates their potential for solar cell applications using density functional theory (DFT) within the Wien2k code and spectroscopic limited maximum efficiency (SLME) approach. The negative formation energy and Born criteria confirm the structural stability of both perovskites in the ideal cubic structure. Optoelectronic analyses reveal that Rb2TlAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}TlAsBr_{6}$$\end{document}, with a direct band gap of 1.51 eV, exhibits better photovoltaic characteristics compared to Rb2CuAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}CuAsBr_{6}$$\end{document}, which has an indirect band gap of 0.60 eV. Additionally, the SLME analysis shows that Rb2TlAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}TlAsBr_{6}$$\end{document} achieves a higher SLME of approximately 31.4 %, compared to Rb2CuAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}CuAsBr_{6}$$\end{document} which has a SLME of 7.44%. Moreover, the calculated thermoelectric properties show that Rb2TlAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}TlAsBr_{6}$$\end{document} exhibits enhanced thermoelectric performance compared to Rb2CuAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}CuAsBr_{6}$$\end{document}. These findings highlight the potential of lead-free perovskites, particularly Rb2TlAsBr6\documentclass[12pt]{minimal}\usepackage{amsmath}\usepackage{wasysym}\usepackage{amsfonts}\usepackage{amssymb}\usepackage{amsbsy}\usepackage{mathrsfs}\usepackage{upgreek}\setlength{\oddsidemargin}{-69pt}\begin{document}$$Rb_{2}TlAsBr_{6}$$\end{document}, for next-generation solar cell applications. [ABSTRACT FROM AUTHOR]

Owing to their proper characteristic, simple halide perovskites became engaged over time for thermoelectric applications. In this work, several physical properties of simple halide perovskite materials AInBr 3 (A = K, Rb) are predicted based on density functional theory (DFT) within the Wien2k code. The tolerance factor and negative formation energy demonstrate the stability and formation of these compounds, and the Born criteria shows their mechanical stability and inherent ductility. Notably, the modified Becke-Johnson potential (mBJ) was used to calculate the optoelectronic characteristics. The AInBr 3 (A = K, Rb) perovskites present semiconducting aspects. Analyses of their optical characteristics, including refractive index, reflectivity, were performed. AInBr 3 (A = K, Rb) transport properties were studied. The highest figure of merit was attained by AInBr 3 (A = K, Rb) which had a high Seebeck coefficient and high electrical conductivity. Finally, all studied properties of simple halide perovskites give a new way for efficient applications in thermoelectric. • The structural, electrical, optical, and thermoelectric properties of cubic perovskite AInBr 3 (A = Rb, K) are demonstrated. • The compounds are suitable for optoelectronic applications since their maximal absorption occurs in the visible spectrum. • The high-power factor and figure of merit of AInBr 3 (A = Rb, K) indicate that the examined compounds are appropriate for thermoelectric applications. [ABSTRACT FROM AUTHOR]