%0 Journal Article
%A Sajjad, Muhammad
%A Singh, Nirpendra
%A Sattar, Shahid
%A Wolf, Stefaan De
%A Schwingenschlögl, Udo
%D 2019
%T Ultralow
Lattice Thermal Conductivity and Thermoelectric
Properties of Monolayer Tl2O
%U https://acs.figshare.com/articles/journal_contribution/Ultralow_Lattice_Thermal_Conductivity_and_Thermoelectric_Properties_of_Monolayer_Tl_sub_2_sub_O/8061443
%R 10.1021/acsaem.9b00249.s001
%2 https://acs.figshare.com/ndownloader/files/15023003
%K 500 K
%K 300 K
%K band gap
%K conductivity
%K power factor
%K report first-principles results
%K lattice
%K Monolayer Tl 2 O
%K peak values
%K monolayer Tl 2 O
%K Ultralow Lattice
%K transport coefficients
%K electron concentrations
%K Thermoelectric Properties
%K 1.62 eV
%K semiclassical Boltzmann transport theory
%X 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.
%I ACS Publications