First-principles study of the transport properties in bulk and monolayer MX3 (M = Ti, Zr, Hf and X = S, Se) Compounds

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Layered materials are the best candidates for thermoelectric application due to their in-plane low thermal conductivity that is a key property to achieve high efficiency. Owing to that, here we present our investigations on electronic as well as thermal transport of bulk and monolayer MX3 compounds (M = Ti, Zr, and Hf and X = S and Se) based on density functional and semiclassical Boltzmann theories. The values of the bandgap are rather similar for bulk and the monolayer, with only a slight change in the shape of bands near the Fermi level that results in a different effective mass. We found that the monolayer MX3 compounds are better thermoelectric materials than bulk. Also, the p-Type monolayer of TiS3 has a high power factor at 600 K that doubles its room-Temperature value. The monolayer of the Zr/HfSe3 compounds shows a promising behavior as a n-Type thermoelectric materials at 600 K. In-plane tensile strain could be used to further tune the TE properties of the monolayers to obtain high-performance TE materials.

Original languageEnglish
Pages (from-to)1399-1403
Number of pages5
JournalJournal of Physical Chemistry C
Issue number3
Publication statusPublished - 1 Jan 2017


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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