Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl2O

Muhammad Sajjad, Nirpendra Singh, Shahid Sattar, Stefaan De Wolf, Udo Schwingenschlögl

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53 Scopus citations


We report first-principles results on the thermal and thermoelectric properties of monolayer Tl2O. The lattice thermal conductivity and electronic transport coefficients are obtained by semiclassical Boltzmann transport theory. Monolayer Tl2O is found to be a semiconductor with a direct band gap of 1.62 eV. The lattice thermal conductivity turns out to be ultralow, for example, 0.17 W/mK at 300 K. Combined with a high power factor, this results in excellent thermoelectric performance. For example, at 500 K the p-type and n-type thermoelectric figures of merit reach peak values of 0.96 and 0.94 at hole and electron concentrations of 1.2 × 1011 and 0.8 × 1011 cm-2, respectively.

Original languageBritish English
Pages (from-to)3004-3008
Number of pages5
JournalACS Applied Energy Materials
Issue number5
StatePublished - 28 May 2019


  • first principles
  • lattice thermal conductivity
  • monolayer
  • thermoelectric properties
  • TlO


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