Abstract
This study investigates the electronic, optical, and thermoelectric properties of lead-free double halide perovskite materials, Rb2XSbX'6, through first-principles calculations employing Density Functional Theory (DFT) and the Wien2k code, complemented by Boltzmann transport theory. By substituting X with Ag or Cu and X’ with Cl or Br in Rb2XSbX’6, we uncover interesting properties. Rb2AgSbBr6, Rb2AgSbCl6, Rb2CuSbCl6, and Rb2CuSbBr6 exhibit low indirect band gaps of 1.18eV, 2.17eV, 1.22eV, and 0.87eV, respectively, alongside high absorption in the visible region. The studied compounds sustained a high level of structural and thermodynamic stability, which was confirmed by their high bulk modulus and negative formation energy. Furthermore, extensive values were observed for the figure of merit in the thermoelectric study. Given the strong agreement with previous research, these findings position the investigated materials as promising candidates for visible-light solar cell device applications.
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