Hole-doped cobalt-based Heusler phases as prospective high-performance higherature thermoelectrics

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Mohd Zeeshan - , Indian Institute of Technology Roorkee (Author)
  • Jeroen Van Den Brink - , Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Hem C. Kandpal - , Indian Institute of Technology Roorkee (Author)

Abstract

Materials design based on first-principles electronic calculations has proven a fruitful strategy to identify new thermoelectric materials with a favorable figure of merit. Recent electronic structure calculations predict that in cobalt-based half-Heusler systems a power factor higher than in CoTiSb can be achieved upon p-type doping of CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. Here, using a first-principles approach and semiclassical Boltzmann transport theory, we investigate the electrical and thermal transport properties of these materials. The calculated thermal conductivity at room temperature of all the systems is lower than that of CoTiSb, with CoMoIn and CoWIn having an almost threefold lower thermal conductivity than CoTiSb. We also provide conservative estimates of the figure of merit for these systems which all turn out to be higher than in CoTiSb and to have a maximum value for CoWIn.

Details

Original languageEnglish
Article number074401
JournalPhysical review materials
Volume1
Issue number7
Publication statusPublished - 1 Dec 2017
Peer-reviewedYes
Externally publishedYes