Thermoelectric and phonon transport properties of two-dimensional IV-VI compounds.
Thermoelectric and phonon transport properties of two-dimensional IV-VI compounds.
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DOI：
10.1038/s41598-017-00598-7
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发表时间：
2017-03-30
影响因子：
4.6
通讯作者：
Shin YH
中科院分区：
文献类型：
--
作者：
Shafique A;Shin YH
我们探索热电和声子输运性质的二维单硫族化合物（SnSe，SnS，GeSe，和GeS）使用密度泛函理论结合玻尔兹曼输运理论。我们研究了这些二维材料的电子结构、Seebeck系数、电导率、晶格热导率和品质因数，结果表明，与体相相比，这些化合物的单层热电性能得到了改善。在700 K时，SnSe（ZT = 2.63，2.46）、SnS（ZT = 1.75，1.88）、GeSe（ZT = 1.99，1.73）和GeS（ZT = 1.85，1.29）分别沿着扶手椅和Z字形方向具有较高的优值（ZT）.声子色散计算证实了这些化合物的动力学稳定性。计算的晶格热导率较低，而电导率和Seebeck系数较高。因此，单分子膜的性质显示出对热电应用的高潜力。
We explore the thermoelectric and phonon transport properties of two-dimensional monochalcogenides (SnSe, SnS, GeSe, and GeS) using density functional theory combined with Boltzmann transport theory. We studied the electronic structures, Seebeck coefficients, electrical conductivities, lattice thermal conductivities, and figures of merit of these two-dimensional materials, which showed that the thermoelectric performance of monolayer of these compounds is improved in comparison compared to their bulk phases. High figures of merit (ZT) are predicted for SnSe (ZT = 2.63, 2.46), SnS (ZT = 1.75, 1.88), GeSe (ZT = 1.99, 1.73), and GeS (ZT = 1.85, 1.29) at 700 K along armchair and zigzag directions, respectively. Phonon dispersion calculations confirm the dynamical stability of these compounds. The calculated lattice thermal conductivities are low while the electrical conductivities and Seebeck coefficients are high. Thus, the properties of the monolayers show high potential toward thermoelectric applications.