Computational Identification of Promising Thermoelectric Materials Among Known Quasi-2D Binary Compounds

Vladan Stevanovic, Eric Toberer, Prashun Gorai

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53 Scopus Citations


Quasi low-dimensional structures are abundant among known thermoelectric materials, primarily because of their low lattice thermal conductivities. In this work, we have computationally assessed the potential of 427 known binary quasi-2D structures in 272 different chemistries for thermoelectric performance. To assess the thermoelectric performance, we employ an improved version of our previously developed descriptor for thermoelectric performance [Yan et al., Energy Environ. Sci., 2015, 8, 983]. The improvement is in the explicit treatment of van der Waals interactions in quasi-2D materials, which leads to significantly better predictions of their crystal structures and lattice thermal conductivities. The improved methodology correctly identifies known binary quasi-2D thermoelectric materials such as Sb2Te3, Bi2Te3, SnSe, SnS, InSe, and In2Se3. As a result, we propose candidate quasi-2D binary materials, a number of which have not been previously considered for thermoelectric applications.
Original languageAmerican English
Pages (from-to)11110-11116
Number of pages7
JournalJournal of Materials Chemistry A
Issue number28
StatePublished - 2016

NREL Publication Number

  • NREL/JA-5K00-66691


  • binary compounds
  • computational assessment
  • thermoelectric performance


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