论文标题
SNTE双层的导热率和增强的热电性能
Thermal conductivity and enhanced thermoelectric performance of SnTe bilayer
论文作者
论文摘要
发现硫化硫化铜（SNS，SNSE和SNTE）在降低其尺寸后具有改善的热电特性。在这里，我们发现倾斜的AA + S堆叠了二维（2D）SNTE双层，是结构优化和声子传输特性所预测的几个堆叠中最稳定的相。使用变形电位理论评估载体迁移率和松弛时间，由于高2D弹性模量，低变形电位常数和中等有效质量，因此发现相对较高。 SNTE双层显示出高的锯齿系数，高电导率和超低晶格导热率。 SNTE双层预测，沿着锯齿形方向的高功绩（ZT）值高达4.61。与散装和单层SNTE和其他2D化合物相比，这些ZT值大大增强。
Tin chalcogenides (SnS, SnSe, and SnTe) are found to have improved thermoelectric properties upon the reduction of their dimensionality. Here we found the tilted AA + s stacked two-dimensional (2D) SnTe bilayer as the most stable phase among several stackings as predicted by the structural optimization and phonon transport properties. The carrier mobility and relaxation time are evaluated using the deformation potential theory, which is found to be relatively high due to the high 2D elastic modulus, low deformation potential constant, and moderate effective masses. The SnTe bilayer shows a high Seebeck coefficient, high electrical conductivity, and ultralow lattice thermal conductivity. High TE figure of merit (ZT) values, as high as 4.61 along the zigzag direction, are predicted for the SnTe bilayer. These ZT values are much enhanced as compared to the bulk as well as monolayer SnTe and other 2D compounds.
