Thermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf)
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Functional Nanomaterials and Devices Research Group
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-03-02
Print Publication Date2016-03-22
Permanent link to this recordhttp://hdl.handle.net/10754/600282
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AbstractWe present the first report in which the thermoelectric properties of two-dimensional MXenes are calculated by considering both the electron and 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 life times, is found to be lowest in Ti2CO2 and highest in Hf2CO2 in the temperature range from 300 K 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.
CitationThermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf), 2016 Chemistry of Materials
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Computational resources were provided by the Supercomputing Laboratory of KAUST.
PublisherAmerican Chemical Society (ACS)
JournalChemistry of Materials