Two-Dimensional Tellurene as Excellent Thermoelectric Material

Sitansh Sharma, Nirpendra Singh, Udo Schwingenschlögl

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92 Scopus citations


We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Δ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10-11 cm-2, for example, a figure of merit of ZTxx = 0.8 is achieved.

Original languageBritish English
Pages (from-to)1950-1954
Number of pages5
JournalACS Applied Energy Materials
Issue number5
StatePublished - 29 May 2018


  • 2D material
  • Boltzmann theory
  • first-principles calculation
  • tellurene
  • thermoelectrics


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