%0 DATA
%A Muhammad, Sajjad
%A Nirpendra, Singh
%A Shahid, Sattar
%A Stefaan De, Wolf
%A Udo, Schwingenschlögl
%D 2019
%T Ultralow
Lattice Thermal Conductivity and Thermoelectric
Properties of Monolayer Tl_{2}O
%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 Tl_{2}O. The lattice thermal conductivity
and electronic transport coefficients are obtained by semiclassical
Boltzmann transport theory. Monolayer Tl_{2}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^{11} and
0.8 × 10^{11} cm^{–2}, respectively.