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

Handle URI:
http://hdl.handle.net/10754/600282
Title:
Thermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf)
Authors:
Gandi, Appala; Alshareef, Husam N. ( 0000-0001-5029-2142 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Thermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf), 2016 Chemistry of Materials
Publisher:
American Chemical Society (ACS)
Journal:
Chemistry of Materials
Issue Date:
21-Feb-2016
DOI:
10.1021/acs.chemmater.5b04257
Type:
Article
ISSN:
0897-4756; 1520-5002
Sponsors:
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.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5b04257
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorGandi, Appalaen
dc.contributor.authorAlshareef, Husam N.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2016-02-28T13:14:07Zen
dc.date.available2016-02-28T13:14:07Zen
dc.date.issued2016-02-21en
dc.identifier.citationThermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf), 2016 Chemistry of Materialsen
dc.identifier.issn0897-4756en
dc.identifier.issn1520-5002en
dc.identifier.doi10.1021/acs.chemmater.5b04257en
dc.identifier.urihttp://hdl.handle.net/10754/600282en
dc.description.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.en
dc.description.sponsorshipThe 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.en
dc.language.isoenen
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5b04257en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Chemistry of Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5b04257.en
dc.titleThermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf)en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalChemistry of Materialsen
dc.eprint.versionPost-printen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorGandi, Appalaen
kaust.authorAlshareef, Husam N.en
kaust.authorSchwingenschlögl, Udoen
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