Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl<sub>2</sub>O Muhammad Sajjad Nirpendra Singh Shahid Sattar Stefaan De Wolf Udo Schwingenschlögl 10.1021/acsaem.9b00249.s001 https://acs.figshare.com/articles/journal_contribution/Ultralow_Lattice_Thermal_Conductivity_and_Thermoelectric_Properties_of_Monolayer_Tl_sub_2_sub_O/8061443 We report first-principles results on the thermal and thermoelectric properties of monolayer Tl<sub>2</sub>O. The lattice thermal conductivity and electronic transport coefficients are obtained by semiclassical Boltzmann transport theory. Monolayer Tl<sub>2</sub>O 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 × 10<sup>11</sup> and 0.8 × 10<sup>11</sup> cm<sup>–2</sup>, respectively. 2019-04-30 18:37:29 500 K 300 K band gap conductivity power factor report first-principles results lattice Monolayer Tl 2 O peak values monolayer Tl 2 O Ultralow Lattice transport coefficients electron concentrations Thermoelectric Properties 1.62 eV semiclassical Boltzmann transport theory