Thermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf)

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• 作者：Appala Naidu Gandi ; Husam N. Alshareef ; Udo Schwingenschlögl
• 刊名：Chemistry of Materials
• 出版年：2016
• 出版时间：March 22, 2016
• 年：2016
• 卷：28
• 期：6
• 页码：1647-1652
• 全文大小：536K
• ISSN：1520-5002

文摘

We present the first report in which the thermoelectric properties of two-dimensional MXenes are calculated by considering both the electron and the phonon transport. Specifically, we solve the transport equations of the electrons and phonons for three MXenes, M₂CO₂, where M = Ti, Zr, or Hf, in order to evaluate the effect of the metal M on the thermoelectric performance. The lattice contribution to the thermal conductivity, obtained from the phonon lifetimes, is found to be lowest in Ti₂CO₂ and highest in Hf₂CO₂ in the temperature range from 300 to 700 K. The highest figure of merit is predicted for Ti₂CO₂. The heavy mass of the electrons due to flat conduction bands results in a larger thermopower in the case of n-doping in these compounds.