Structural, electronic, optical, and thermoelectric features of Rb2XSbX’6 (X= Ag, Cu; X’= Cl, Br): Ab-initio calculations

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, Rb₂AgSbCl_6, Rb₂CuSbCl_6, and Rb₂CuSbBr₆ exhibit low indirect band gaps of 1.18 eV, 2.17 eV, 1.22 eV, and 0.87 eV, 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.