论文标题
过渡金属二进制二进制二进制中的热电图（$ zt \ sim 2 $）的菌株诱导的大量增强金属二进制二进制基因元素单层zrx $ _2 $（x = s，se，te）
Strain induced large enhancement of thermoelectric figure-of-merit ($ZT\sim 2$) in transition metal dichalcogenide monolayers ZrX$_2$ (X= S, Se, Te)
论文作者
论文摘要
IV二维转型金属二盐具有令人鼓舞的热电应用，因为它们的电子和晶格性能可以用应变来操纵。在本文中，我们报告了热电参数，例如电导率，Seebeck系数，放松时间以及对Zrx $ _2 $ _2 $（X = S，SE，TE）的晶状体导热率的依赖贡献，该贡献是First Armistion方法的。我们的计算表明，由于拉伸应变，功率量的增加，同时降低了晶格导热率，从而增强了功绩的热电图。拉伸应变扩大了对应于较高功率的带隙。晶格导热率由于平面外声子模式的僵硬而降低，从而降低了非谐波散射寿命并增加了热电图总数。
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain. In this paper, we report the thermoelectric parameters such as electrical conductivity, Seebeck coefficients, electrical relaxation times, and the mode dependent contributions to the lattice thermal conductivity of ZrX$_2$ (X = S, Se, Te) from first principles methods. Our calculations indicate that due to tensile strain, the powerfactor increases while simultaneously decreasing the lattice thermal conductivity thus enhancing the thermoelectric figure of merit. Tensile strain widens the bandgap which corresponds to higher powerfactor. The lattice thermal conductivity decreases due to the stiffening of the out-of-plane phonon modes thus reducing the anharmonic scattering lifetimes and increasing the thermoelectric figure-of-merit.
