Enhancing the thermoelectric properties of low-dimensional materials

在2018财年，我们从理论上研究了一系列二维（2D）材料的热电性能，如2D InSe和2D四ymites Bi2X3 （X= Te, Se， S）。我们提出了一系列新的机制来提高二维材料的功率因数和性能图ZT。例如，收敛价（或导）带以实现高谷简并的能带工程，为设计具有极高功率因数的热电材料提供了一种策略。分别通过施加应变和选择原子化合物，实现了二维insse和二维四边形的能带收敛。通过降低具有大原子质量的二维材料的热导率，ZT也得到了改善。

In the fiscal year FY2018, we theoretically investigated the thermoelectric properties of a series of two-dimensional (2D) materials such as 2D InSe and 2D tetradymites Bi2X3 (X= Te, Se, S). We have proposed a series of new mechanisms to improve the power factor and figure of merit ZT of the 2D materials. For example, the band engineering to converge the valence (or conduction) bands to achieve high valley degeneracy, which showed a strategy in designing thermoelectric materials with an extremely high power factor. The band converge is achieved in the 2D InSe and 2D tetradymites by applying strain and selecting the atom compounds, respectively. ZT also is improved by decreasing the thermal conductivity of 2D materials with heavy atomic masses.