In this paper, we present the results of a detailed computational study of the structural, electronics, optical, thermodynamic, and thermoelectric properties of the AgXO₂ (X = In, Y) materials with delafossite-type structure, by using the “full-potential linearized augmented plane wave (FP-LAPW)" method. The calculated structural parameters of the title compounds are in excellent agreement with the available theoretical data. We have explored the dynamical stability of the AgXO₂ compounds by investigating the phonon dispersion curves. The optoelectronic characteristics of the studied compounds were accurately described at the level of the “Trans Blaha modified Becke-Johnson (TB-mBJ)" approach to model the exchange-correlation potential. On the other hand, the optical characteristics of the AgInO₂ and AgYO₂ thin films were investigated in the wavelength range 200–750 nm for three different thicknesses: 300, 600 and 1300 nm on a transparent substrate (glass: n_glass = 1.5, k_glass = 0). Thermodynamic and thermoelectric properties of the considered compounds were predicted by employing the “quasi-harmonic Debye model” and the Boltzmann transport theory.

在本文中，我们通过使用“全氟硅酸盐”结构，详细研究了具有铜铁矿型结构的AgXO ₂（X = In，Y）材料的结构，电子，光学，热力学和热电性质的计算结果。电位线性化增强平面波（FP-LAPW）”方法。计算出的标题化合物的结构参数与现有理论数据高度吻合。我们已经研究了AgXO ₂的动力学稳定性通过研究声子色散曲线来合成化合物。在“ Trans Blaha修饰的Becke-Johnson（TB-mBJ）”模型中，可以准确地描述所研究化合物的光电特性，以模拟交换相关电位；另一方面，AgInO ₂和AgYO _2层薄膜在波长范围200-750纳米进行研究了三种不同的厚度：300，600和在透明基板上1300纳米（玻璃：ñ_玻璃 = 1 。 5，ķ_玻璃 =0）。通过采用“准谐波德拜模型”和玻耳兹曼输运理论预测了所考虑化合物的热力学和热电性质。