论文标题
电子 - 音波相互作用和电离杂质散射对室温的热电特性$ MOSE_2 $的影响
Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $MoSe_2$
论文作者
论文摘要
我们在松弛时间近似中研究了块$ $ mose_2 $的热电性能，包括在室温下使用第一原理计算的电子 - 音波和电离杂质相互作用。通过计算跨平面和面内方向的电子迁移率，研究了该二维分层金属二甲基化的各向异性。我们表明，跨平面迁移率是平面内的两个数量级。范德华相互作用的包含进一步降低了跨平面方向的载体迁移率，但最小化影响面内的载体。平面内电动机和电导率的结果与表明计算准确性的实验报道的值密切一致。 Seebeck系数计算表明，该系数主要由频带结构决定。放松时间的细节和范德华相互作用的包含仅稍微改变了塞贝克系数。平板内热电源因子达到20 $μwcm^{ - 1} k^{ - 2} $的最大值，在300K处，载体浓度为$ 1.5x10^{20} $ $ cm^{ - 3} $。
We study the thermoelectric properties of bulk $MoSe_2$ within relaxation time approximation including electron-phonon and ionized impurity interactions using first-principles calculations at room temperatures. The anisotropy of this two-dimensional layered metal dichalcogenide is studied by calculations of electron mobility in the cross-plane and the in-plane directions. We show that the cross-plane mobility is two orders of magnitude smaller than the in-plane one. The inclusion of van der Waals interactions further lowers the carrier mobility in the cross-plane direction but minimally affects the in-plane one. The results for in-plane electrical mobility and conductivity are in close agreement with experimentally reported values indicating the accuracy of the calculations. The Seebeck coefficient calculations show that this coefficient is primarily dictated by the band structure. The details of relaxation times and inclusion of van der Waals interactions only slightly change the Seebeck coefficient. The in-plane thermoelectric power factor reaches a maximum value of 20 $μWcm^{-1}K^{-2}$ at a carrier concentration of $1.5x10^{20}$ $cm^{-3}$ at 300K.
