The high energy conversion efficiency (η) is indispensable for thermoelectric materials achieving practical applications. Here, we present two high dimensionless figure of merit (ZT) materials and η thermoelectric materials of AgMF₃ (M = Zn, Cd) based on the first-principles calculations. The electronic properties and the transport coefficients are obtained by using the density functional theory combining with the Boltzmann transport theory under relaxation time approximation. The relaxation time is determined by using the deformation potential theory to calculated electronic thermal conductivity and electrical conductivity, while the lattice thermal conductivity is calculated by the Slack model. The results demonstrate that AgZnF₃ can reach a maximum ZT of 2.56 at the p-type carrier concentration of 9.71 × 10²⁰ cm⁻³ and 1200 K, but even better than that, the maximum ZT of the p-type AgCdF₃ reach 5.10 at 2.10 × 10²⁰ cm⁻³ and 1200 K. Correspondingly, the highest ηs can also reach 37% and 48%, implying AgMF₃ are promising thermoelectric materials. Moreover, the mechanism for high thermoelectric performance is also explored. The present findings provide a theoretical guide for the development of efficient thermoelectric materials based on AgMF₃ compounds.

对于实现实际应用的热电材料而言，高能量转换效率（η）是必不可少的。在这里，基于第一性原理计算，我们提出了两种高无因次的品质因数（ZT）材料和AgMF ₃（η = Zn，Cd）的η热电材料。在松弛时间近似下，通过使用密度泛函理论和玻尔兹曼输运理论相结合，获得了电子性质和输运系数。通过使用变形势理论来计算电子热导率和电导率来确定弛豫时间，而通过Slack模型来计算晶格热导率。结果表明，AgZnF₃可达到的最大ZT在2.56 p的9.71×10型载流子浓度²⁰ 厘米^-3和1200 K，但甚至比这更好，最大ZT的的p型AgCdF ₃在2.10×10到达5.10 ²⁰ 厘米^-3和1200 K.相应地，最高η S还可以达到37％和48％，这意味着AgMF ₃是有前途的热电材料。此外，还探索了高热电性能的机理。本发现为基于AgMF ₃的高效热电材料的开发提供了理论指导。 化合物。