10.1021/acsaem.9b00249.s001
Muhammad Sajjad
Nirpendra Singh
Shahid Sattar
Stefaan De Wolf
Udo Schwingenschlögl
Ultralow
Lattice Thermal Conductivity and Thermoelectric
Properties of Monolayer Tl<sub>2</sub>O
2019
American Chemical Society
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
2019-04-30 18:37:29
article
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.