TY - JOUR
T1 - Thermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf)
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.
UR - http://hdl.handle.net/10754/600282
UR - http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5b04257
UR - http://www.scopus.com/inward/record.url?scp=84962013960&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.5b04257
DO - 10.1021/acs.chemmater.5b04257
M3 - Article
SN - 0897-4756
VL - 28
SP - 1647
EP - 1652
JO - Chemistry of Materials
JF - Chemistry of Materials
IS - 6
ER -