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

Appala Gandi; Husam N. Alshareef; Udo Schwingenschlögl

doi:10.1021/acs.chemmater.5b04257

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

Appala Gandi, Husam N. Alshareef, Udo Schwingenschlögl

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Abstract

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.

Original language	English (US)
Pages (from-to)	1647-1652
Number of pages	6
Journal	Chemistry of Materials
Volume	28
Issue number	6
DOIs	https://doi.org/10.1021/acs.chemmater.5b04257
State	Published - Mar 2 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The 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.

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10.1021/acs.chemmater.5b04257

https://repository.kaust.edu.sa/bitstream/10754/600282/1/acs2Echemmater2E5b04257.pdf

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

abstract = "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.",

author = "Appala Gandi and Alshareef, {Husam N.} and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The 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.",

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AU - Gandi, Appala

AU - Alshareef, Husam N.

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The 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.

PY - 2016/3/2

Y1 - 2016/3/2

N2 - 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.

AB - 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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UR - http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5b04257

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SP - 1647

EP - 1652

JO - Chemistry of Materials

JF - Chemistry of Materials

IS - 6

ER -

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

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