The electronic, optical, and thermoelectric properties of RbYbX₃ (X=Cl, Br) are investigated with density functional theory based Modified Becke and Johnson (mBJ) potential which is executed in Wien2K code. The tolerance factors (0.96, 0.98) and formation energies favor their structural and thermodynamic stabilities. The direct bandgaps of 1.42 eV and 1.30 eV for RbYbCl₃, and RbYbBr₃ address the visible region of spectrum for solar cells. The optical properties are explored comprehensively in terms of dielectric constants, refractive index, absorption coefficient, and reflection. The absorption bands of light are in the visible region, and light is plane-polarized. Furthermore, the thermoelectric properties are analyzed in terms of thermal and electrical conductivities, Seebeck coefficient, and figure of merit. The room temperature ZT turns out to be 0.78 for RbYbCl₃ and 0.75 for RbYbBr₃. The maximum absorption in the visible region and high ZT make them excellent materials for renewable energy applications.

使用基于密度泛函理论的修正贝克和约翰逊 (mBJ) 势研究了 RbYbX ₃ (X=Cl, Br)的电子、光学和热电特性，该势在 Wien2K 代码中执行。容差因子 (0.96, 0.98) 和形成能有利于它们的结构和热力学稳定性。RbYbCl ₃和 RbYbBr ₃的直接带隙分别为 1.42 eV 和 1.30 eV解决太阳能电池的可见光谱区问题。在介电常数、折射率、吸收系数和反射方面全面探索了光学特性。光的吸收带在可见光区，光是平面偏振的。此外，还根据热导率和电导率、塞贝克系数和品质因数分析了热电特性。室温ZT原来是0.78 RbYbCl ₃和0.75 RbYbBr ₃。可见光区的最大吸收和高 ZT 使它们成为可再生能源应用的绝佳材料。