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Ultrahigh thermoelectricity of atomically thick Bi_2Se_3 single layers: A computational study

机译：原子厚的Bi_2Se_3单层的超高热电：计算研究

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摘要

We report an investigation of the temperature and carrier concentration dependent thermoelectric behavior of Bi_2Se_3 single layers based on a combination of experimental data, calculated transport function and electronic structure in light of Boltzmann transport theory and the first-principle. When the carrier concentration is fixed at 3.24 × 10~(18) cm~(-3), the maximal value of the thermoelectric figure of merit (ZT) is 19 at 900 K, while considering the anisotropy, the higher ZT= 25 can be achieved along xx direction. When the carrier concentration increases to 4 x 10~(19) cm~(3), the maximal value of ZT is 38 at 900 K, while considering the anisotropy, the higher ZT= 72 can be achieved along yy direction at carrier concentration of 5.2 × 10~(19) cm~(-3). Compared with the experimental data, we find that our calculated results agree with experimental data, indicating that our calculations are reliable and reasonable. As more 2D materials have been fabricated besides graphene, our investigation would be important to provide a new strategy to explore high efficiency thermoelectric materials.
机译：我们根据玻尔兹曼输运理论和第一性原理，结合实验数据，计算出的输运函数和电子结构，对Bi_2Se_3单层的温度和载流子浓度依赖性热电行为进行了研究。当载流子浓度固定为3.24×10〜（18）cm〜（-3）时，在900 K时热电品质因数（ZT）的最大值为19，而考虑到各向异性，则ZT = 25沿xx方向实现。当载流子浓度增加到4 x 10〜（19）cm〜（3）时，在900 K时ZT的最大值为38，而考虑到各向异性，在载流子浓度为yy时可以沿yy方向获得更高的ZT = 72。 5.2×10〜（19）厘米〜（-3）。与实验数据相比，我们发现计算结果与实验数据吻合，表明我们的计算是可靠合理的。由于除了石墨烯以外还制造了更多的2D材料，因此我们的研究对于提供一种探索高效热电材料的新策略至关重要。

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