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High thermoelectric figure of merit in monolayer Tl_2O from first principles

机译：从第一个原则Monolayer TL_2O的高温优点

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摘要

The thermoelectric properties of monolayer Tl_2O are studied using first-principles calculations with all involved electrical and thermal transport properties calculated in the parameter-free frameworks. It is found that monolayer Tl_2O possesses remarkably high thermoelectric figure of merit, zT, due to its ultralow lattice thermal conductivity and fairly good power factor. The room temperature zT can be as high as 1.4 and 1.2 for n- and p-type systems, respectively, whereas the maximum zT values can reach up to 5.3 and 4.2 as the temperature increases to 800 K. In addition, it is clarified that the mobilities of monolayer Tl_2O are orders of magnitude smaller than previous estimation from simplified semiempirical models. The room temperature electron and hole mobilities are only about 56 and 11cm~2 V~(-1) s~(-1), respectively, due to the heavy effective mass along with strong polar optical phonons coupling scattering. Nonetheless, the intrinsically ultrahigh zT from entire first-principles calculations stimulate that the further experimental verification and exploration for practical application are worthwhile.
机译：使用具有在无参数框架中计算的所有涉及的电气和热传输特性的第一原理计算来研究单层TL_2O的热电性能。结果发现，由于其超级晶格导热系数和相当好的功率因数，单层TL_2O具有显着的高热电人物的优点ZT。室温ZT分别可以高达1.4和1.2，而N和P型系统可以高达1.4和1.2，而最大ZT值可达5.3和4.2，因为温度升高至800 k。此外，澄清了单层TL_2O的迁移率是从简化半级模型的先前估计小的数量级。房间温度电子和孔迁移率分别为约56和11cm〜2V〜（-1）S〜（-1），由于具有强大的极性光学声子耦合散射，因此具有重大有效质量。尽管如此，整个第一原理计算的本质上超高ZT刺激了实际应用的进一步实验验证和勘探是值得的。

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  • 来源
    《Journal of Applied Physics》 |2020年第18期|185111.1-185111.7|共7页
  • 作者

    Qingjun Huang; Jinlong Ma; Dongwei Xu; Run Hu; Xiaobing Luo;

  • 作者单位

    State Key Laboratory of Disaster Prevention & Reduction for Power Grid Transmission and Distribution Equipment State Grid Hunan Electric Power Corporation Disaster Prevention & Reduction Center Changsha 410007 China;

    School of Energy and Power Engineering Huazhong University of Science and Technology Wuhan 430074 China;

    School of Energy and Power Engineering Huazhong University of Science and Technology Wuhan 430074 China;

    School of Energy and Power Engineering Huazhong University of Science and Technology Wuhan 430074 China;

    School of Energy and Power Engineering Huazhong University of Science and Technology Wuhan 430074 China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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  • 正文语种 eng
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