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首页> 外文期刊>Nanotechnology >Thermoelectric properties of monolayer MSe2 (M = Zr, Hf): low lattice thermal conductivity and a promising figure of merit
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Thermoelectric properties of monolayer MSe2 (M = Zr, Hf): low lattice thermal conductivity and a promising figure of merit

机译：单层MSe2的热电特性（M = Zr，Hf）：低晶格热导率和良好的品质因数

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摘要

Monolayer transition-metal dichalcogenides (TMDCs) MX2 (M = Mo, W, Zr, Hf, etc; X = S, Se, Te) have become well-known in recent times for their promising applications in thermoelectrics and field effect transistors. In this work, we perform a systematic study on the thermoelectric properties of monolayer ZrSe2 and HfSe2 using first-principles calculations combined with Boltzmann transport equations. Our results point to a competitive thermoelectric figure of merit (close to 1 at optimal doping) in both monolayer ZrSe2 and HfSe2, which is markedly higher than previous explored monolayer TMDCs such as MoS2 and MoSe2. We also reveal that the higher figure of merits arise mainly from their low lattice thermal conductivity, and this is partly due to the strong coupling of acoustic modes with low frequency optical modes. It is found that the figure of merits can be better optimized in n-type than in p-type. In particular, the performance of HfSe2 is superior to ZrSe2 at a higher temperature. Our results suggest that monolayer ZrSe2 and HfSe2 with lower lattice thermal conductivity than usual monolayer TMDCs are promising candidates for thermoelectric applications.
机译：近来，单层过渡金属二硫化碳（TMDC）MX2（M = Mo，W，Zr，Hf等; X = S，Se，Te）因其在热电和场效应晶体管中的应用前景而广为人知。在这项工作中，我们使用第一性原理计算与玻尔兹曼输运方程相结合，对单层ZrSe2和HfSe2的热电性质进行了系统的研究。我们的结果表明，单层ZrSe2和HfSe2均具有竞争性的热电性能因数（最佳掺杂时接近1），这明显高于以前探索的单层TMDC（例如MoS2和MoSe2）。我们还发现，较高的优值主要来自于其较低的晶格热导率，这部分归因于声学模式与低频光学模式的强耦合。已发现，在n型情况下可以比在p型情况下更好地优化优值。特别地，在较高温度下，HfSe2的性能优于ZrSe2。我们的结果表明，具有比普通单层TMDC更低的晶格导热率的单层ZrSe2和HfSe2是热电应用的有希望的候选者。

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