Open AccessThermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf)
Author(s) -
Appala Naidu Gandi,
Husam N. Alshareef,
Udo Schwingenschlögl
Publication year - 2016
Publication title -
chemistry of materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.741
H-Index - 375
eISSN - 1520-5002
pISSN - 0897-4756
DOI - 10.1021/acs.chemmater.5b04257
Subject(s) - mxenes , thermoelectric effect , seebeck coefficient , figure of merit , electron , materials science , doping , phonon , condensed matter physics , thermoelectric materials , thermal conduction , thermal conductivity , metal , electrical resistivity and conductivity , atmospheric temperature range , effective mass (spring–mass system) , thermodynamics , physics , nanotechnology , optoelectronics , quantum mechanics , metallurgy , composite material
We 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
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