声子
凝聚态物理
热导率
玻尔兹曼方程
非谐性
热电效应
材料科学
物理
格子(音乐)
声子散射
塞贝克系数
热力学
声学
作者
Tanju Gürel,Yasemin Aslantürk Altunay,Pınar Bulut,Serbülent Yıldırım,Cem Sevik
出处
期刊:Physical review
日期:2022-11-21
卷期号:106 (19)
被引量:1
标识
DOI:10.1103/physrevb.106.195204
摘要
Recently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material ${\mathrm{BaIn}}_{2}{\mathrm{Te}}_{4}$. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gr\"uneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the $p$-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal $ZT$ value of $p$-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the $y$-direction) at 1000 K around $2\ifmmode\times\else\texttimes\fi{}{10}^{20}\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ hole concentration. For $n$-type doping, a $ZT$ around $3.2\ifmmode\times\else\texttimes\fi{}{10}^{19}\phantom{\rule{4pt}{0ex}}{\mathrm{cm}}^{\ensuremath{-}3}$ concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the $z$-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the ${\mathrm{BaIn}}_{2}{\mathrm{Te}}_{4}$ compound has the potential to be a promising mid- to high-temperature thermoelectric material for both $p$-type and $n$-type systems with appropriate doping.
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