当前位置: X-MOL 学术Solid State Commun. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Origin of low thermal conductivity in monolayer PbI2
Solid State Communications ( IF 2.1 ) Pub Date : 2021-02-08 , DOI: 10.1016/j.ssc.2021.114223
E. Bolen , E. Deligoz , H. Ozisik

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.



中文翻译:

单层PbI 2中低热导率的起因

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。

更新日期:2021-02-09
down
wechat
bug