The mechanical, dynamical, and thermodynamic properties of monolayer PbI₂ were investigated comprehensively via first-principles calculations. The generalized gradient approximation was chosen for exchange-correlation effects. Thermodynamical properties, Debye temperature, sound velocity, charge density, Grüneisen parameter, and thermal conductivity were examined in detail. The present elastic constants and phonon spectra have shown that PbI₂ is stable both mechanically and dynamically. It was revealed that the relationship among atomic mass, interatomic bonds, phonon scattering, specific heat, sound velocities, Grüneisen parameter, and Debye temperature cause low thermal conductivity. These results are matching with is predictions of Slack's theory.

通过第一性原理计算全面研究了单层PbI ₂的力学，动力学和热力学性质。选择通用梯度近似来获得交换相关效应。详细检查了热力学性质，德拜温度，声速，电荷密度，Grüneisen参数和热导率。当前的弹性常数和声子谱表明，PbI ₂在机械和动态方面均稳定。结果表明，原子质量，原子间键，声子散射，比热，声速，Grüneisen参数和德拜温度之间的关系导致较低的热导率。这些结果与Slack理论的预测相吻合。