论文标题
电子 - 光子散射，压力和合金的影响TMCU $ _3 $ CH $ _4 $（TM = V，NB，TA； CH = S，SE，TE）
Effect of electron-phonon scattering, pressure and alloying on the thermoelectric performance of TmCu$_3$Ch$_4$ (Tm=V, Nb, Ta; Ch=S, Se, Te)
论文作者
论文摘要
由于环境问题和热电（TE）材料，对绿色能源的需求每天都在增加，这是环保能源之一。很少有作者报告说，TMCU $ _3 $ CH $ _4 $中的TE性能很高，从1000K处于1000k的优点（ZT）的数字，忽略了电子 - Phonon散射，自旋 - 轨道耦合效果（SOC）和能量依赖载体载体生命周期。在这里，通过考虑这些参数，对TMCU $ _3 $ CH $ _4 $的热电传输属性进行了重新研究，并发现了很大的差异。 P-Type Tacu $ _3 $ TE $ _4 $的ZT在这些化合物中可以达到1000k的3 〜3，这是由于其低晶格导热率（$κ_l$）（0.38 W m-1 K-1）。有趣的是，$κ_l$的值降低到0.17 W m-1 K-1至1 GPA压力，而由于降低带隙，功率因数略有提高，导致1000k的特殊ZT〜5.5。尽管SE的替代导致$κ_l$略微降低至〜0.3 w m-1 k-1，但由于DOS在费米水平附近的DOS急剧降低，功率因数大大降低，从而导致Seebeck系数降低了很大的降低，并稍微提高了电导率。
The demand for green energy increases day by day due to environmental concern and thermoelectric (TE) materials are one of the eco-friendly energy resources. Few authors reported high TE performance in TmCu$_3$Ch$_4$, reaching the figure of merit (ZT) above 2 at 1000K, from first-principles calculations neglecting electron-phonon scattering, spin-orbit coupling effect (SOC), and energy-dependent carrier lifetime. Here, thermoelectric transport properties of TmCu$_3$Ch$_4$ are reinvestigated through considering these parameters, and significant discrepancies are found. The ZT of p-type TaCu$_3$Te$_4$ can reach ~3 at 1000K among these compounds due to its low lattice thermal conductivity ($κ_l$) (0.38 W m-1 K-1). Interestingly, the value of $κ_l$ is reduced to 0.17 W m-1 K-1 through 1 GPa pressure while the power factor is slightly improved due to bandgap reduction, leading to an extraordinary ZT~5.5 at 1000K. Although the substitution of Se causes a slight reduction of $κ_l$ to ~0.3 W m-1 K-1, the power factor is reduced significantly due to the dramatic reduction of DOS near Fermi level, which leads to lower the Seebeck coefficient largely and increase electrical conductivity slightly.
