The electronic and thermoelectric properties of alkali metal-based fluorides CsYbF₃ and RbYbF₃ are studied by using Wien2k and BoltzTraP codes. The structural and thermodynamic stability of these materials are confirmed by tolerance factor (0.94 and 0.99 for RbYbF₃ and CsYbF₃) and negative formation energy. The optimized lattice constants and bulk moduli are consistent with the results reported in the literature. The reported band gap for RbYbF₃ is 0.86 eV which decreases to 0.83 eV by the replacement of Cs with Rb. The electrical and thermal conductivities along with Seebeck coefficients decrease with temperature rising from 0 K to 800 K. The large values of thermoelectric parameters for positive chemical potentials show that the character is dominated by electrons. The studied materials have figures of merit 0.82 and 0.81 at room temperature respectively, for RbYbF₃ and CsYbF₃ and increase with temperature rising. Therefore, the materials under study may have potential application values in thermoelectric generators and refrigerators.

使用 Wien2k 和 BoltzTraP 代码研究了碱金属基氟化物 CsYbF ₃和 RbYbF _{3的电子和热电性质。}这些材料的结构和热力学稳定性由公差因子（RbYbF ₃和 CsYbF ₃分别为 0.94 和 0.99 ）和负形成能证实。优化后的晶格常数和体积模量与文献报道的结果一致。RbYbF _{3的报告带隙}是 0.86 eV，通过用 Rb 代替 Cs 降低到 0.83 eV。电导率和热导率以及塞贝克系数随着温度从 0 K 上升到 800 K 降低。正化学势的热电参数值较大表明该特性以电子为主。所研究的材料在室温下的品质因数分别为 0.82 和 0.81，对于 RbYbF ₃和 CsYbF ₃并且随着温度的升高而增加。因此，所研究的材料可能在热电发电机和冰箱中具有潜在的应用价值。